GENERAL INFO
Title:
000124228
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90917
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 H 9 N 3 O 1
Calculation type:
Geometry optimization Minimum
Method(s):
RPBEPBE
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-625.088010654
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.6829
-6.8722
-0.6308
6.9348
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-62.7977
-84.2455
-83.8528
-22.1254
-1.5036
-1.2602
JOB
|
Energies
Energy
Value
Units
SCF Done:
-625.088018186
Eh
Zero-point correction
0.173102
Eh
Thermal correction to Energy
0.184054
Eh
Thermal correction to Enthalpy
0.184998
Eh
Thermal correction to Gibbs Free Energy
0.135230
Eh
Sum of electronic and zero-point Energies
-624.914916
Eh
Sum of electronic and thermal Energies
-624.903965
Eh
Sum of electronic and thermal Enthalpies
-624.903020
Eh
Sum of electronic and thermal Free Energies
-624.952788
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-91.6160
42.5059
83.7077
96.5846
124.2197
182.9467
224.3901
274.2734
338.7822
367.9227
403.6253
454.3381
487.0301
550.9935
557.1260
596.3776
616.3115
656.5438
657.5923
701.7857
721.6642
797.0635
844.8140
865.9951
874.4966
886.8978
948.6328
956.9362
990.1131
998.2880
1013.4521
1023.0782
1067.5028
1079.6051
1097.5320
1120.9964
1125.1725
1172.8590
1182.5585
1206.8612
1278.9368
1318.6977
1361.9290
1389.0428
1397.1486
1421.3983
1444.4801
1459.5763
1475.4454
1484.6812
1507.9812
1587.9638
1589.3204
1613.1643
3022.5246
3124.3155
3127.9521
3141.2091
3155.9219
3163.6188
3168.4935
3174.9829
3182.7110
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.7634
6.8925
0.0333
6.9348
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-62.4096
-85.3472
-83.6374
21.2793
0.1251
-0.0733
Report data
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