GENERAL INFO

Title: 000216044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13N3O
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: -703.657119782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4923 4.2321 -0.0118 6.1718

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1894 -90.0277 -98.9132 4.9924 0.0121 -0.0204

JOB |

Energies

Energy Value Units
SCF Done: -703.657119766 Eh
Zero-point correction 0.230838 Eh
Thermal correction to Energy 0.245484 Eh
Thermal correction to Enthalpy 0.246428 Eh
Thermal correction to Gibbs Free Energy 0.188051 Eh
Sum of electronic and zero-point Energies -703.426282 Eh
Sum of electronic and thermal Energies -703.411636 Eh
Sum of electronic and thermal Enthalpies -703.410692 Eh
Sum of electronic and thermal Free Energies -703.469069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5461 4.1742 -0.0014 6.1718

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6218 -90.3244 -98.9132 -4.2591 0.0012 0.0012

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