GENERAL INFO
Title:
000056997
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/36152
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 H 15 N 4 O 4
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:
1 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-908.445248103
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-24.5350
-2.7044
0.2117
24.6845
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
2.2659
-95.1332
-97.3911
29.0134
2.6261
0.2503
JOB
|
Energies
Energy
Value
Units
SCF Done:
-908.445248237
Eh
Zero-point correction
0.256877
Eh
Thermal correction to Energy
0.275342
Eh
Thermal correction to Enthalpy
0.276287
Eh
Thermal correction to Gibbs Free Energy
0.207601
Eh
Sum of electronic and zero-point Energies
-908.188371
Eh
Sum of electronic and thermal Energies
-908.169906
Eh
Sum of electronic and thermal Enthalpies
-908.168962
Eh
Sum of electronic and thermal Free Energies
-908.237647
Eh
IR spectrum
Selected frequency:
.... select ....
Base
10.2409
33.7221
36.6867
41.1806
69.4726
112.7150
126.5787
130.0907
166.5069
192.3730
207.8820
212.9408
232.1133
258.2129
264.7785
270.4716
315.3919
345.1232
360.1273
364.8503
396.9771
421.6054
424.6655
454.9347
500.0432
557.8854
564.2767
569.5879
631.6634
651.5707
687.8215
718.0041
733.0691
738.5150
783.3693
834.0123
886.3613
891.5793
918.8133
921.6438
932.8690
936.2575
949.4091
970.1198
980.9453
1018.6480
1034.0318
1045.1535
1103.7636
1103.9215
1139.5536
1168.9797
1175.5339
1188.8618
1218.1309
1223.8200
1246.4929
1261.4389
1302.7619
1330.8475
1351.9652
1359.7412
1374.2860
1406.8267
1417.9594
1436.5760
1446.6780
1449.7186
1468.3225
1473.2330
1478.7511
1480.7161
1488.2835
1509.5785
1521.2417
1552.3659
1598.0624
1640.6108
3010.6543
3019.1792
3022.3256
3023.5588
3028.1672
3080.1686
3138.5483
3141.8249
3142.5874
3148.1984
3156.9894
3163.6688
3240.7312
3260.5331
3354.5957
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-23.6865
-2.4546
0.0376
23.8133
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-6.2357
-95.2570
-97.5620
27.7263
-1.0834
0.6166
Report data
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