GENERAL INFO

Title: 000079965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 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: -1548.64156334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6650 1.1548 -0.0006 1.3326

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0500 -69.2571 -77.1199 2.3842 0.0014 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -1548.64154028 Eh
Zero-point correction 0.077835 Eh
Thermal correction to Energy 0.086577 Eh
Thermal correction to Enthalpy 0.087521 Eh
Thermal correction to Gibbs Free Energy 0.043070 Eh
Sum of electronic and zero-point Energies -1548.563705 Eh
Sum of electronic and thermal Energies -1548.554963 Eh
Sum of electronic and thermal Enthalpies -1548.554019 Eh
Sum of electronic and thermal Free Energies -1548.598471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6949 -1.1372 0.0005 1.3327

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3848 -68.7678 -77.1196 -2.3180 -0.0021 0.0003

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