GENERAL INFO

Title: 000140204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 2 Cl 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: -1471.31149494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0032 0.5882 -0.0001 0.5882

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9931 -56.1683 -63.7835 2.3125 -0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1471.31149316 Eh
Zero-point correction 0.046423 Eh
Thermal correction to Energy 0.053119 Eh
Thermal correction to Enthalpy 0.054063 Eh
Thermal correction to Gibbs Free Energy 0.014181 Eh
Sum of electronic and zero-point Energies -1471.265071 Eh
Sum of electronic and thermal Energies -1471.258374 Eh
Sum of electronic and thermal Enthalpies -1471.257430 Eh
Sum of electronic and thermal Free Energies -1471.297312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0157 0.5878 0.0001 0.5880

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1361 -55.9973 -63.7834 -2.1185 -0.0001 0.0001

Report data Creative Commons License
This HTML file Creative Commons License