GENERAL INFO

Title: 000271225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8Cl2S
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: -1817.44574085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 2.0603 -0.2066 2.0706

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9712 -106.2628 -113.6682 -0.0044 -0.0007 -3.3962

JOB |

Energies

Energy Value Units
SCF Done: -1817.44574384 Eh
Zero-point correction 0.163880 Eh
Thermal correction to Energy 0.177615 Eh
Thermal correction to Enthalpy 0.178559 Eh
Thermal correction to Gibbs Free Energy 0.122261 Eh
Sum of electronic and zero-point Energies -1817.281864 Eh
Sum of electronic and thermal Energies -1817.268129 Eh
Sum of electronic and thermal Enthalpies -1817.267184 Eh
Sum of electronic and thermal Free Energies -1817.323483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.0401 0.3540 2.0706

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9704 -105.7950 -113.1655 0.0001 0.0002 -3.9159

Report data Creative Commons License
This HTML file Creative Commons License