GENERAL INFO
Title:
000227308
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/143314
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C10H15N3O2
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:
-703.829465372
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0623
5.9775
0.1044
5.9788
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-67.7733
-83.3101
-91.4701
-3.5047
1.3022
0.8401
JOB
|
Energies
Energy
Value
Units
SCF Done:
-703.829419106
Eh
Zero-point correction
0.243301
Eh
Thermal correction to Energy
0.259265
Eh
Thermal correction to Enthalpy
0.260209
Eh
Thermal correction to Gibbs Free Energy
0.198467
Eh
Sum of electronic and zero-point Energies
-703.586118
Eh
Sum of electronic and thermal Energies
-703.570154
Eh
Sum of electronic and thermal Enthalpies
-703.569210
Eh
Sum of electronic and thermal Free Energies
-703.630953
Eh
IR spectrum
Selected frequency:
.... select ....
Base
16.5483
43.2781
69.0943
76.7402
78.5473
96.3440
161.3925
180.1156
206.5389
210.4558
226.9497
235.4046
264.0097
302.4540
303.4534
351.8117
381.6340
419.1223
451.3872
478.7231
493.5293
549.7098
557.8086
593.7563
668.3612
706.7491
729.9219
730.9174
748.7657
766.6651
804.0438
849.7723
876.8187
930.0431
971.8345
980.7780
997.0441
1008.7781
1038.8770
1082.3466
1086.6772
1112.2356
1115.1958
1125.5139
1150.2347
1172.0014
1187.7238
1198.8833
1239.4355
1254.7144
1271.2131
1309.2306
1392.5750
1413.1316
1425.4104
1427.7296
1449.4228
1458.1213
1464.3480
1464.3536
1466.6671
1468.8928
1478.5710
1483.7853
1503.0624
1519.5140
1602.6462
1612.7565
1658.8907
2863.1491
2875.4143
2963.7891
3039.0850
3043.0309
3052.6607
3104.0088
3108.8314
3121.8114
3133.4837
3149.3413
3166.2609
3192.6655
3337.4989
3492.3264
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.3362
5.9681
0.1212
5.9788
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-67.8925
-83.9731
-91.5801
2.8031
0.2644
-0.1222
Report data
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