GENERAL INFO

Title: 000083694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 O 2 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: -936.007423841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6352 -0.6574 0.2816 0.9566

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3188 -89.2169 -83.1037 3.7109 -2.4014 7.2137

JOB |

Energies

Energy Value Units
SCF Done: -936.007366706 Eh
Zero-point correction 0.195412 Eh
Thermal correction to Energy 0.208681 Eh
Thermal correction to Enthalpy 0.209625 Eh
Thermal correction to Gibbs Free Energy 0.151191 Eh
Sum of electronic and zero-point Energies -935.811955 Eh
Sum of electronic and thermal Energies -935.798686 Eh
Sum of electronic and thermal Enthalpies -935.797742 Eh
Sum of electronic and thermal Free Energies -935.856176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6514 0.6937 -0.0976 0.9566

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9718 -92.7187 -79.6054 -3.8031 1.4978 4.2978

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