GENERAL INFO

Title: 000252218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11N5
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: -736.678285229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6683 -1.5846 -0.0779 3.1043

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3833 -87.6815 -103.9006 12.0711 0.5635 0.5829

JOB |

Energies

Energy Value Units
SCF Done: -736.678284544 Eh
Zero-point correction 0.215388 Eh
Thermal correction to Energy 0.229157 Eh
Thermal correction to Enthalpy 0.230101 Eh
Thermal correction to Gibbs Free Energy 0.174354 Eh
Sum of electronic and zero-point Energies -736.462897 Eh
Sum of electronic and thermal Energies -736.449127 Eh
Sum of electronic and thermal Enthalpies -736.448183 Eh
Sum of electronic and thermal Free Energies -736.503930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6368 -1.6385 0.0196 3.1045

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1737 -87.0775 -103.9215 -12.2643 0.0773 0.0885

Report data Creative Commons License
This HTML file Creative Commons License