GENERAL INFO

Title: 000046371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 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: -1165.37673891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9779 -0.6734 0.0001 2.0894

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2807 -64.2112 -76.6354 1.8539 0.0001 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1165.37673887 Eh
Zero-point correction 0.102573 Eh
Thermal correction to Energy 0.110569 Eh
Thermal correction to Enthalpy 0.111513 Eh
Thermal correction to Gibbs Free Energy 0.069063 Eh
Sum of electronic and zero-point Energies -1165.274166 Eh
Sum of electronic and thermal Energies -1165.266170 Eh
Sum of electronic and thermal Enthalpies -1165.265225 Eh
Sum of electronic and thermal Free Energies -1165.307676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9779 -0.6732 0.0001 2.0894

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0490 -64.0417 -76.6354 1.2250 0.0003 -0.0006

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