GENERAL INFO
Title:
000056812
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35269
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 11 H 9 N 3
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:
-588.078499019
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.8505
-1.9675
0.0010
5.2344
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-46.8735
-72.1091
-88.1671
-2.3546
0.0039
0.0010
JOB
|
Energies
Energy
Value
Units
SCF Done:
-588.078501527
Eh
Zero-point correction
0.178158
Eh
Thermal correction to Energy
0.188996
Eh
Thermal correction to Enthalpy
0.189940
Eh
Thermal correction to Gibbs Free Energy
0.141431
Eh
Sum of electronic and zero-point Energies
-587.900344
Eh
Sum of electronic and thermal Energies
-587.889505
Eh
Sum of electronic and thermal Enthalpies
-587.888561
Eh
Sum of electronic and thermal Free Energies
-587.937071
Eh
IR spectrum
Selected frequency:
.... select ....
Base
48.8226
98.0232
143.5815
185.8065
195.9119
274.7542
348.6859
349.5547
405.9813
414.9045
426.6585
494.4580
513.9602
525.6791
533.6261
572.3609
594.5931
651.9958
686.3240
704.0007
749.2425
753.5993
767.2751
804.7499
809.8726
868.2993
885.3043
935.0118
963.4611
966.7804
991.1294
1002.3934
1018.3326
1039.6710
1093.3059
1141.0141
1169.6927
1194.7132
1226.7141
1241.3267
1274.7779
1315.0543
1380.0684
1396.3928
1397.1653
1431.6351
1447.8107
1459.5047
1534.7464
1573.1399
1577.1240
1605.7430
1630.4232
1650.1371
3115.0758
3125.6098
3129.3719
3147.3820
3149.5177
3162.3531
3580.0349
3599.8696
3727.5950
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.8302
2.0169
0.0010
5.2344
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-47.8254
-72.0496
-88.1670
-2.4340
-0.0042
-0.0008
Report data
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