GENERAL INFO

Title: 000013021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10343
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 N 3
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: -397.787031639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 0.5050 0.0009 0.5050

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1735 -40.6859 -55.8789 0.0167 0.0013 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -397.787031629 Eh
Zero-point correction 0.145626 Eh
Thermal correction to Energy 0.153206 Eh
Thermal correction to Enthalpy 0.154151 Eh
Thermal correction to Gibbs Free Energy 0.113701 Eh
Sum of electronic and zero-point Energies -397.641406 Eh
Sum of electronic and thermal Energies -397.633825 Eh
Sum of electronic and thermal Enthalpies -397.632881 Eh
Sum of electronic and thermal Free Energies -397.673331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.5050 0.0009 0.5050

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1735 -40.7015 -55.8789 0.0011 -0.0013 0.0018

Report data Creative Commons License
This HTML file Creative Commons License