GENERAL INFO

Title: 000080025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50897
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 Cl 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: -1167.77338334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8071 -0.0005 1.9956 3.4441

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7583 -67.5781 -77.7987 -0.0016 -3.9850 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1167.77338562 Eh
Zero-point correction 0.145036 Eh
Thermal correction to Energy 0.155694 Eh
Thermal correction to Enthalpy 0.156638 Eh
Thermal correction to Gibbs Free Energy 0.106405 Eh
Sum of electronic and zero-point Energies -1167.628350 Eh
Sum of electronic and thermal Energies -1167.617691 Eh
Sum of electronic and thermal Enthalpies -1167.616747 Eh
Sum of electronic and thermal Free Energies -1167.666981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8217 0.0007 1.9749 3.4442

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6188 -67.5782 -77.3547 -0.0008 4.3272 -0.0018

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