GENERAL INFO

Title: 000078638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -857.482128785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -6.8706 0.0018 6.8706

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7820 -75.6452 -71.9459 -0.0001 0.0018 -0.0025

JOB |

Energies

Energy Value Units
SCF Done: -857.482128783 Eh
Zero-point correction 0.138040 Eh
Thermal correction to Energy 0.149581 Eh
Thermal correction to Enthalpy 0.150525 Eh
Thermal correction to Gibbs Free Energy 0.099714 Eh
Sum of electronic and zero-point Energies -857.344089 Eh
Sum of electronic and thermal Energies -857.332548 Eh
Sum of electronic and thermal Enthalpies -857.331603 Eh
Sum of electronic and thermal Free Energies -857.382415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -6.8706 0.0001 6.8706

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7820 -74.1412 -71.9460 0.0000 0.0016 0.0006

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