GENERAL INFO
Title:
000058849
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/38088
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 H 13 N 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:
-552.314270256
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-9.5556
-1.4801
1.9089
9.8562
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-98.8637
-85.2350
-76.6557
1.6885
2.0483
0.7514
JOB
|
Energies
Energy
Value
Units
SCF Done:
-552.314244875
Eh
Zero-point correction
0.214304
Eh
Thermal correction to Energy
0.226083
Eh
Thermal correction to Enthalpy
0.227028
Eh
Thermal correction to Gibbs Free Energy
0.176289
Eh
Sum of electronic and zero-point Energies
-552.099941
Eh
Sum of electronic and thermal Energies
-552.088161
Eh
Sum of electronic and thermal Enthalpies
-552.087217
Eh
Sum of electronic and thermal Free Energies
-552.137956
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-13.7760
45.5249
100.3059
114.4443
137.4521
170.9763
213.8394
227.3056
274.4116
314.1708
353.9547
365.0036
402.8002
444.6312
460.4913
472.9083
493.4564
588.3806
602.4657
616.0767
718.7387
775.1013
805.8247
807.2538
860.2101
870.8803
908.6281
931.7779
968.3595
990.0024
1003.0520
1065.9422
1103.3830
1129.2310
1139.4112
1158.1796
1194.2230
1205.7989
1230.6705
1262.9634
1275.8041
1287.3179
1339.3482
1344.3981
1350.4800
1353.8114
1356.0827
1364.6945
1391.2315
1417.4426
1452.9310
1462.6645
1466.0916
1468.4107
1476.0310
1489.8586
1621.6593
2150.1077
2165.5233
2966.7326
2975.7543
2980.1191
2980.5614
2988.0286
3004.1957
3029.2733
3034.9071
3037.9039
3046.1749
3056.0108
3067.3746
3139.2091
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-9.5581
-1.8302
1.5611
9.8562
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-102.9067
-85.0957
-76.7610
0.8527
2.6280
-1.4348
Report data
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