GENERAL INFO

Title: 000222232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6N4S
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: -848.637978544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5805 -3.2040 -0.0041 3.5726

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4905 -70.2227 -72.7944 -1.2727 -0.0050 -0.0051

JOB |

Energies

Energy Value Units
SCF Done: -848.637981658 Eh
Zero-point correction 0.120666 Eh
Thermal correction to Energy 0.129273 Eh
Thermal correction to Enthalpy 0.130217 Eh
Thermal correction to Gibbs Free Energy 0.086519 Eh
Sum of electronic and zero-point Energies -848.517316 Eh
Sum of electronic and thermal Energies -848.508708 Eh
Sum of electronic and thermal Enthalpies -848.507764 Eh
Sum of electronic and thermal Free Energies -848.551463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5985 -3.1951 0.0049 3.5726

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8773 -70.4527 -72.7945 0.7498 0.0020 0.0078

Report data Creative Commons License
This HTML file Creative Commons License