WebMO Job Summary
160: C4O3SNi, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
4
NiO
3
S
Symmetry
C3V
Basis
6-31G(d)
RB3LYP Energy
-2284.46880539 Hartree
ZPE
0.029027 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-2284.428876 Hartree
Enthalpy
-2284.427932 Hartree
Free Energy
-2284.478066 Hartree
C
v
33.813 cal/mol-K
Entropy
105.516 cal/mol-K
Dipole Moment
0.5374 Debye
Server
localhost (9776)
CPU time
773.3 sec
Geometry Sequence Energies
Step
Energy
0
-2284.11404576
1
-2284.31585843
2
-2284.44864218
3
-2284.45561969
4
-2284.46560380
5
-2284.46800438
6
-2284.46840200
7
-2284.46875617
8
-2284.46879790
9
-2284.46880539
10
-2284.46880539
11
-2284.46880539
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.04819
0.03496385489
b
0.74984
0.02501197011
c
0.74984
0.02501197011
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
E
47.9381
0.0805
2
E
47.9382
0.0805
3
E
66.8140
0.0223
4
E
66.8143
0.0223
5
A1
70.3077
0.1274
6
A2
235.9759
0.0000
7
E
238.6227
3.0856
8
E
238.6228
3.0856
9
A1
379.2183
0.2795
10
A1
434.7976
4.9450
11
E
438.2294
25.2305
12
E
438.2295
25.2293
13
?A
446.7333
87.5306
14
?A
446.8576
26.3337
15
?A
446.8580
26.3355
16
E
453.9514
0.1097
17
E
453.9515
0.1097
18
A1
1347.7438
785.1689
19
E
2130.0892
929.3024
20
E
2130.0892
929.2996
21
A1
2181.6796
398.0884
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
COMMON SENSE IS NOT SO COMMON. -- VOLTAIRE