GENERAL INFO

Title: 000150305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100042
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 N 6
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: -793.161383365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6917 -2.1164 0.1177 6.0736

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8683 -101.1274 -110.1668 -12.2600 0.9411 -0.1645

JOB |

Energies

Energy Value Units
SCF Done: -793.161383541 Eh
Zero-point correction 0.252278 Eh
Thermal correction to Energy 0.269208 Eh
Thermal correction to Enthalpy 0.270152 Eh
Thermal correction to Gibbs Free Energy 0.208457 Eh
Sum of electronic and zero-point Energies -792.909105 Eh
Sum of electronic and thermal Energies -792.892176 Eh
Sum of electronic and thermal Enthalpies -792.891232 Eh
Sum of electronic and thermal Free Energies -792.952927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6977 2.1035 0.0210 6.0736

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2178 -101.0641 -110.1807 -12.4124 0.0090 0.0025

Report data Creative Commons License
This HTML file Creative Commons License