GENERAL INFO

Title: 000239167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13N3O2
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: -778.782992720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5689 1.9129 0.3201 2.4947

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2614 -103.7142 -101.0968 9.4868 -0.2697 -0.1497

JOB |

Energies

Energy Value Units
SCF Done: -778.782991385 Eh
Zero-point correction 0.233709 Eh
Thermal correction to Energy 0.249240 Eh
Thermal correction to Enthalpy 0.250184 Eh
Thermal correction to Gibbs Free Energy 0.189070 Eh
Sum of electronic and zero-point Energies -778.549283 Eh
Sum of electronic and thermal Energies -778.533752 Eh
Sum of electronic and thermal Enthalpies -778.532808 Eh
Sum of electronic and thermal Free Energies -778.593921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5568 1.9005 0.4343 2.4948

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8598 -103.6873 -101.1339 9.8551 0.3663 -0.3183

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