GENERAL INFO

Title: 000296639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189611
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11ClS
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: -1168.95902268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4016 -0.0875 -2.8845 3.7544

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0083 -67.0723 -77.0069 -0.9643 -0.6513 1.9053

JOB |

Energies

Energy Value Units
SCF Done: -1168.95902695 Eh
Zero-point correction 0.171426 Eh
Thermal correction to Energy 0.180412 Eh
Thermal correction to Enthalpy 0.181357 Eh
Thermal correction to Gibbs Free Energy 0.137384 Eh
Sum of electronic and zero-point Energies -1168.787601 Eh
Sum of electronic and thermal Energies -1168.778615 Eh
Sum of electronic and thermal Enthalpies -1168.777670 Eh
Sum of electronic and thermal Free Energies -1168.821643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4771 -0.0792 -2.8201 3.7544

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4168 -67.2819 -75.9080 -1.3626 0.6482 2.1871

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