GENERAL INFO

Title: 000140987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 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: -897.683600590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6138 -0.0001 -0.1250 3.6159

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0188 -69.9087 -86.9709 0.0003 0.6836 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -897.683599550 Eh
Zero-point correction 0.175714 Eh
Thermal correction to Energy 0.187502 Eh
Thermal correction to Enthalpy 0.188446 Eh
Thermal correction to Gibbs Free Energy 0.137825 Eh
Sum of electronic and zero-point Energies -897.507886 Eh
Sum of electronic and thermal Energies -897.496098 Eh
Sum of electronic and thermal Enthalpies -897.495154 Eh
Sum of electronic and thermal Free Energies -897.545775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6159 0.0000 0.0163 3.6159

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6666 -69.9088 -86.9302 0.0000 0.0676 -0.0001

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