GENERAL INFO

Title: 000072372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45907
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 5 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: -889.321338042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7337 0.8746 1.3928 2.3896

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6879 -111.2054 -114.8097 15.2194 11.8486 0.8118

JOB |

Energies

Energy Value Units
SCF Done: -889.321346972 Eh
Zero-point correction 0.269068 Eh
Thermal correction to Energy 0.286194 Eh
Thermal correction to Enthalpy 0.287138 Eh
Thermal correction to Gibbs Free Energy 0.223738 Eh
Sum of electronic and zero-point Energies -889.052279 Eh
Sum of electronic and thermal Energies -889.035153 Eh
Sum of electronic and thermal Enthalpies -889.034209 Eh
Sum of electronic and thermal Free Energies -889.097608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7418 0.8771 1.3811 2.3897

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9154 -111.4028 -114.7167 15.1095 11.6017 0.7010

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