GENERAL INFO

Title: 000234701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10N4
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: -681.369895782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5828 -1.0230 0.8600 4.7737

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7805 -91.9643 -93.8975 1.1123 2.6517 -7.2224

JOB |

Energies

Energy Value Units
SCF Done: -681.369962508 Eh
Zero-point correction 0.199737 Eh
Thermal correction to Energy 0.211711 Eh
Thermal correction to Enthalpy 0.212655 Eh
Thermal correction to Gibbs Free Energy 0.159254 Eh
Sum of electronic and zero-point Energies -681.170225 Eh
Sum of electronic and thermal Energies -681.158252 Eh
Sum of electronic and thermal Enthalpies -681.157307 Eh
Sum of electronic and thermal Free Energies -681.210708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5977 0.2128 -1.2648 4.7732

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2952 -97.5880 -88.7139 -1.8650 -1.7002 -6.0902

Report data Creative Commons License
This HTML file Creative Commons License