GENERAL INFO

Title: 000214051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128159
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H8N4S
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: -811.799225417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3327 -0.6512 0.1067 1.4871

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0712 -62.9726 -67.8791 -9.4666 -0.9253 0.8109

JOB |

Energies

Energy Value Units
SCF Done: -811.799258665 Eh
Zero-point correction 0.135146 Eh
Thermal correction to Energy 0.145889 Eh
Thermal correction to Enthalpy 0.146833 Eh
Thermal correction to Gibbs Free Energy 0.097757 Eh
Sum of electronic and zero-point Energies -811.664112 Eh
Sum of electronic and thermal Energies -811.653369 Eh
Sum of electronic and thermal Enthalpies -811.652425 Eh
Sum of electronic and thermal Free Energies -811.701502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3942 0.5191 0.0018 1.4877

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1223 -60.9664 -67.9392 9.9116 0.0059 0.0012

Report data Creative Commons License
This HTML file Creative Commons License