GENERAL INFO

Title: 000264778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12N4O
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: -795.770233387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2055 -0.9713 -0.0066 2.4099

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5509 -102.3796 -106.9207 -7.5628 0.8551 3.7207

JOB |

Energies

Energy Value Units
SCF Done: -795.770236988 Eh
Zero-point correction 0.229724 Eh
Thermal correction to Energy 0.244186 Eh
Thermal correction to Enthalpy 0.245130 Eh
Thermal correction to Gibbs Free Energy 0.187374 Eh
Sum of electronic and zero-point Energies -795.540513 Eh
Sum of electronic and thermal Energies -795.526051 Eh
Sum of electronic and thermal Enthalpies -795.525107 Eh
Sum of electronic and thermal Free Energies -795.582863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2142 0.9509 -0.0296 2.4099

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4481 -102.0798 -107.1771 7.7483 -1.1063 3.5425

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