GENERAL INFO

Title: 000013873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9696
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Cl 1 N 1 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: -1220.67767633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2846 1.6208 0.0006 2.8011

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6587 -75.3259 -80.7513 4.8773 -0.0020 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1220.67767581 Eh
Zero-point correction 0.117541 Eh
Thermal correction to Energy 0.127290 Eh
Thermal correction to Enthalpy 0.128234 Eh
Thermal correction to Gibbs Free Energy 0.081625 Eh
Sum of electronic and zero-point Energies -1220.560135 Eh
Sum of electronic and thermal Energies -1220.550386 Eh
Sum of electronic and thermal Enthalpies -1220.549442 Eh
Sum of electronic and thermal Free Energies -1220.596051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4749 1.3115 0.0006 2.8009

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2682 -74.1334 -80.7509 5.1120 -0.0017 -0.0006

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