GENERAL INFO

Title: 000161463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 3 Cl 1 N 2 S 2
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: -1519.23532859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3462 -0.1885 -1.2036 1.8156

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7952 -80.5566 -69.9030 -12.1340 -1.2816 -1.2122

JOB |

Energies

Energy Value Units
SCF Done: -1519.23532914 Eh
Zero-point correction 0.063705 Eh
Thermal correction to Energy 0.074410 Eh
Thermal correction to Enthalpy 0.075354 Eh
Thermal correction to Gibbs Free Energy 0.024522 Eh
Sum of electronic and zero-point Energies -1519.171624 Eh
Sum of electronic and thermal Energies -1519.160919 Eh
Sum of electronic and thermal Enthalpies -1519.159975 Eh
Sum of electronic and thermal Free Energies -1519.210807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3460 0.2832 1.1849 1.8154

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3324 -75.7364 -69.8145 5.8441 -2.0889 1.1356

Report data Creative Commons License
This HTML file Creative Commons License