GENERAL INFO

Title: 000137107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 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: -629.752209682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0525 -1.7232 -0.0190 2.6801

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.0983 -49.4366 -50.6175 1.3821 -0.0095 0.0081

JOB |

Energies

Energy Value Units
SCF Done: -629.752210659 Eh
Zero-point correction 0.093940 Eh
Thermal correction to Energy 0.102785 Eh
Thermal correction to Enthalpy 0.103729 Eh
Thermal correction to Gibbs Free Energy 0.059596 Eh
Sum of electronic and zero-point Energies -629.658270 Eh
Sum of electronic and thermal Energies -629.649426 Eh
Sum of electronic and thermal Enthalpies -629.648482 Eh
Sum of electronic and thermal Free Energies -629.692615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0459 1.7312 0.0010 2.6801

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.8945 -49.1643 -50.6175 0.8399 -0.0076 -0.0005

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