GENERAL INFO
Title:
000064125
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/40216
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 11 H 14 N 4 O 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:
-871.165493885
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.4461
-0.4823
0.1154
5.4686
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-101.3774
-108.6909
-103.1773
2.8877
0.1435
1.5432
JOB
|
Energies
Energy
Value
Units
SCF Done:
-871.165494192
Eh
Zero-point correction
0.247467
Eh
Thermal correction to Energy
0.265116
Eh
Thermal correction to Enthalpy
0.266060
Eh
Thermal correction to Gibbs Free Energy
0.201041
Eh
Sum of electronic and zero-point Energies
-870.918027
Eh
Sum of electronic and thermal Energies
-870.900378
Eh
Sum of electronic and thermal Enthalpies
-870.899434
Eh
Sum of electronic and thermal Free Energies
-870.964453
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-48.5051
30.9325
53.8072
73.9015
81.9502
87.5179
96.3983
115.2636
126.8393
129.5693
139.9786
199.4870
230.0437
246.1327
251.4008
264.6588
302.4510
320.3141
348.7258
373.6455
384.3406
400.9549
433.9412
451.6216
498.3986
557.5519
599.7757
641.6385
668.8118
683.0936
703.1552
720.4310
733.7466
761.3615
811.1797
889.0758
932.0054
955.6863
956.1293
970.1186
982.5034
1012.3986
1029.2355
1048.3080
1129.7572
1129.9456
1131.8625
1152.1947
1166.2934
1190.2311
1213.8536
1217.1517
1228.6867
1265.0325
1284.7432
1296.1606
1330.7102
1365.8748
1405.3467
1413.7296
1426.9959
1431.8090
1449.7853
1463.0088
1467.3328
1469.4040
1475.7000
1477.4753
1479.2765
1480.8644
1504.0769
1510.6189
1578.3497
1616.8052
1653.2984
1666.8600
3003.1932
3005.8852
3010.8815
3015.8878
3075.3061
3094.6350
3095.6768
3102.2992
3108.6084
3123.9761
3135.8205
3137.1893
3137.7587
3206.4889
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.4443
-0.4938
-0.1448
5.4686
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-101.4723
-108.6662
-103.1879
-2.9130
0.0871
-1.5452
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