GENERAL INFO

Title: 000258165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161220
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: -681.373819511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8333 -3.5002 -0.7133 5.2397

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0668 -89.9713 -95.8699 1.2271 0.6973 5.4787

JOB |

Energies

Energy Value Units
SCF Done: -681.373827877 Eh
Zero-point correction 0.197737 Eh
Thermal correction to Energy 0.211655 Eh
Thermal correction to Enthalpy 0.212599 Eh
Thermal correction to Gibbs Free Energy 0.156183 Eh
Sum of electronic and zero-point Energies -681.176091 Eh
Sum of electronic and thermal Energies -681.162173 Eh
Sum of electronic and thermal Enthalpies -681.161229 Eh
Sum of electronic and thermal Free Energies -681.217645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7990 -3.5869 -0.4010 5.2401

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8419 -88.3792 -98.4999 -2.0030 0.2311 -2.3275

Report data Creative Commons License
This HTML file Creative Commons License