GENERAL INFO

Title: 000067518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 2 N 2 S 1
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: -584.604225658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1814 3.0627 -0.0005 3.2826

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.8199 -33.7796 -37.2686 -0.3075 0.0000 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -584.604235725 Eh
Zero-point correction 0.040795 Eh
Thermal correction to Energy 0.045052 Eh
Thermal correction to Enthalpy 0.045996 Eh
Thermal correction to Gibbs Free Energy 0.013230 Eh
Sum of electronic and zero-point Energies -584.563441 Eh
Sum of electronic and thermal Energies -584.559184 Eh
Sum of electronic and thermal Enthalpies -584.558239 Eh
Sum of electronic and thermal Free Energies -584.591006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1813 3.2776 -0.0003 3.2826

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.9568 -34.5791 -37.2684 -2.4190 -0.0001 0.0006

Report data Creative Commons License
This HTML file Creative Commons License