GENERAL INFO

Title: 000013208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10200
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: -397.767259410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0051 -0.0052 -0.0841 0.0844

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1490 -52.1581 -52.7519 -0.0248 -0.1633 0.4434

JOB |

Energies

Energy Value Units
SCF Done: -397.767257427 Eh
Zero-point correction 0.143310 Eh
Thermal correction to Energy 0.150535 Eh
Thermal correction to Enthalpy 0.151479 Eh
Thermal correction to Gibbs Free Energy 0.111403 Eh
Sum of electronic and zero-point Energies -397.623948 Eh
Sum of electronic and thermal Energies -397.616723 Eh
Sum of electronic and thermal Enthalpies -397.615778 Eh
Sum of electronic and thermal Free Energies -397.655854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0020 0.0067 0.0840 0.0843

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1322 -52.1795 -52.7467 0.0059 0.3702 0.2982

Report data Creative Commons License
This HTML file Creative Commons License