GENERAL INFO

Title: 000070718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 O 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: -705.032295292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4865 -1.1909 1.0182 1.6406

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0568 -54.1945 -57.0928 -1.5495 2.7703 -1.8539

JOB |

Energies

Energy Value Units
SCF Done: -705.032280152 Eh
Zero-point correction 0.100962 Eh
Thermal correction to Energy 0.108179 Eh
Thermal correction to Enthalpy 0.109124 Eh
Thermal correction to Gibbs Free Energy 0.069371 Eh
Sum of electronic and zero-point Energies -704.931318 Eh
Sum of electronic and thermal Energies -704.924101 Eh
Sum of electronic and thermal Enthalpies -704.923157 Eh
Sum of electronic and thermal Free Energies -704.962909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1952 -1.2055 1.0955 1.6406

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0033 -54.9892 -56.4506 1.3338 3.2242 -1.0287

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