GENERAL INFO

Title: 000074811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 N 2
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: -342.485390094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5520 2.2542 0.0052 5.0796

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8798 -39.8140 -51.6119 -2.2916 0.0126 0.0089

JOB |

Energies

Energy Value Units
SCF Done: -342.485374301 Eh
Zero-point correction 0.130780 Eh
Thermal correction to Energy 0.138166 Eh
Thermal correction to Enthalpy 0.139110 Eh
Thermal correction to Gibbs Free Energy 0.099714 Eh
Sum of electronic and zero-point Energies -342.354594 Eh
Sum of electronic and thermal Energies -342.347208 Eh
Sum of electronic and thermal Enthalpies -342.346264 Eh
Sum of electronic and thermal Free Energies -342.385660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3455 2.6305 0.0052 5.0797

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4045 -40.3344 -51.6117 -3.1329 0.0106 0.0094

Report data Creative Commons License
This HTML file Creative Commons License