GENERAL INFO

Title: 000059777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37522
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 Cl 2 O 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: -2252.71737107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6499 -2.0695 1.7733 2.8017

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2763 -120.3733 -125.9377 13.1855 -7.9004 5.2992

JOB |

Energies

Energy Value Units
SCF Done: -2252.71732789 Eh
Zero-point correction 0.173840 Eh
Thermal correction to Energy 0.191652 Eh
Thermal correction to Enthalpy 0.192596 Eh
Thermal correction to Gibbs Free Energy 0.123188 Eh
Sum of electronic and zero-point Energies -2252.543488 Eh
Sum of electronic and thermal Energies -2252.525676 Eh
Sum of electronic and thermal Enthalpies -2252.524732 Eh
Sum of electronic and thermal Free Energies -2252.594140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5874 0.7396 -2.6379 2.8018

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2086 -117.5608 -126.8778 -6.3215 13.6169 -0.3184

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