GENERAL INFO
Title:
000114748
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90074
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 12 H 17 N 5 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:
-815.407043567
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-7.9337
4.4786
0.7013
9.1375
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-71.0449
-104.4749
-110.5636
10.7445
0.7005
-4.2542
JOB
|
Energies
Energy
Value
Units
SCF Done:
-815.407037105
Eh
Zero-point correction
0.286108
Eh
Thermal correction to Energy
0.303850
Eh
Thermal correction to Enthalpy
0.304794
Eh
Thermal correction to Gibbs Free Energy
0.239217
Eh
Sum of electronic and zero-point Energies
-815.120929
Eh
Sum of electronic and thermal Energies
-815.103188
Eh
Sum of electronic and thermal Enthalpies
-815.102243
Eh
Sum of electronic and thermal Free Energies
-815.167820
Eh
IR spectrum
Selected frequency:
.... select ....
Base
20.4172
31.5994
40.3736
62.6471
90.5800
115.4047
140.7022
147.5072
183.0972
185.9093
226.7195
272.4361
275.7849
291.1047
339.0928
346.2983
366.5428
380.2617
397.3255
421.9767
427.2721
444.2395
472.8742
509.5784
544.2342
560.1952
584.9209
602.1784
618.5045
632.3365
661.3615
674.8303
719.2221
730.2380
755.9238
760.4799
783.2379
813.6665
853.7551
866.4089
882.9483
889.6706
908.3803
970.9099
996.2570
1027.5389
1029.3681
1034.0883
1058.8762
1064.7440
1070.4265
1114.6288
1128.3543
1159.5205
1177.4676
1189.6849
1201.8085
1214.4730
1242.8844
1266.3030
1275.4339
1292.2694
1338.5762
1345.6323
1349.2519
1367.1646
1381.0266
1415.0405
1416.1704
1441.8035
1459.6726
1462.7931
1465.5943
1471.2121
1492.8396
1500.2903
1521.7202
1596.9958
1602.3020
1616.9337
1663.7115
1667.9825
2878.0134
2922.3854
2985.8665
2996.5188
3000.9288
3047.8457
3069.2804
3080.8310
3123.8110
3204.8641
3210.3195
3230.6136
3246.2359
3531.9965
3553.9422
3680.1680
3699.1142
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-7.8162
-4.6325
-0.9708
9.1376
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-74.2918
-104.4134
-110.9075
-10.8036
-0.7853
-4.0462
Report data
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