GENERAL INFO
Title:
000124336
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90857
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 7 H 15 N 3 O 2
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:
-589.639075789
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.4310
-0.6816
-1.2640
2.8234
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-56.6425
-85.7961
-71.4485
-0.8175
-0.6006
-1.9986
JOB
|
Energies
Energy
Value
Units
SCF Done:
-589.639091284
Eh
Zero-point correction
0.224715
Eh
Thermal correction to Energy
0.239331
Eh
Thermal correction to Enthalpy
0.240276
Eh
Thermal correction to Gibbs Free Energy
0.182424
Eh
Sum of electronic and zero-point Energies
-589.414376
Eh
Sum of electronic and thermal Energies
-589.399760
Eh
Sum of electronic and thermal Enthalpies
-589.398816
Eh
Sum of electronic and thermal Free Energies
-589.456668
Eh
IR spectrum
Selected frequency:
.... select ....
Base
40.2235
44.6206
65.0684
87.2225
115.9014
120.9456
128.0391
166.8870
196.1183
214.2144
229.7099
247.7244
281.6419
316.6424
337.1771
356.4043
404.5506
439.0850
459.8945
554.0009
647.0026
702.5119
725.6535
757.4545
809.2444
870.8023
902.2786
924.8970
977.7315
1015.4797
1059.6215
1070.9497
1072.7027
1096.6980
1111.6272
1139.5636
1168.7839
1217.7429
1236.6644
1250.1330
1268.9813
1291.0563
1324.2307
1339.8394
1342.6597
1355.0006
1377.8261
1391.6714
1421.3145
1431.3092
1448.3505
1467.5545
1468.9349
1472.1046
1475.6978
1477.2643
1487.4041
1487.8548
1493.4739
1615.7832
2966.5715
2975.9504
2976.5511
2991.3881
3001.5627
3012.4997
3018.5766
3055.2558
3062.3854
3073.5978
3074.7000
3074.7713
3100.1607
3122.3868
3130.2170
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.4304
-0.6023
1.3052
2.8237
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-56.4258
-85.3460
-71.9761
0.3394
-0.7270
3.2371
Report data
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