GENERAL INFO
Title:
000058714
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/38170
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 9 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:
-665.741825797
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.6531
-1.8077
0.0955
1.9244
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-55.8364
-94.9631
-81.0228
7.7981
-6.4610
0.4709
JOB
|
Energies
Energy
Value
Units
SCF Done:
-665.741826746
Eh
Zero-point correction
0.236737
Eh
Thermal correction to Energy
0.252474
Eh
Thermal correction to Enthalpy
0.253418
Eh
Thermal correction to Gibbs Free Energy
0.191042
Eh
Sum of electronic and zero-point Energies
-665.505090
Eh
Sum of electronic and thermal Energies
-665.489353
Eh
Sum of electronic and thermal Enthalpies
-665.488409
Eh
Sum of electronic and thermal Free Energies
-665.550785
Eh
IR spectrum
Selected frequency:
.... select ....
Base
24.9249
32.1331
48.5540
48.6509
83.7582
94.0639
116.1325
122.4361
137.3535
172.2346
232.7236
238.1125
268.6588
287.2509
325.3270
341.5220
418.2277
448.1586
499.0442
578.2970
604.5473
628.1267
656.5557
666.3671
739.9885
758.1997
801.8604
814.4254
844.9374
869.3266
895.2354
913.2191
939.9071
966.6165
993.8610
1019.9646
1030.2417
1050.2905
1079.8244
1080.2977
1123.6259
1141.0458
1157.2267
1209.9640
1221.3550
1245.3416
1271.8738
1275.1332
1286.9679
1341.9128
1368.7925
1387.0043
1393.5606
1406.5152
1420.3048
1437.8872
1456.8583
1468.2624
1469.7804
1475.2142
1478.2723
1485.6752
1494.3219
1535.1372
1594.4658
1643.4289
2868.7717
2958.0229
2970.8736
2975.0785
2995.7646
3012.1327
3029.3207
3050.0704
3072.0210
3075.1262
3076.7538
3115.2546
3259.6459
3366.6617
3428.7757
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.6477
-1.8104
-0.0804
1.9244
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-55.5737
-95.1088
-81.0238
-7.4613
-6.3644
-0.3775
Report data
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