GENERAL INFO

Title: 000138741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -895.364275299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1999 -5.5087 0.0000 7.5752

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1937 -71.2715 -88.7592 14.1764 0.0007 0.0018

JOB |

Energies

Energy Value Units
SCF Done: -895.364258608 Eh
Zero-point correction 0.144660 Eh
Thermal correction to Energy 0.155682 Eh
Thermal correction to Enthalpy 0.156626 Eh
Thermal correction to Gibbs Free Energy 0.107987 Eh
Sum of electronic and zero-point Energies -895.219599 Eh
Sum of electronic and thermal Energies -895.208577 Eh
Sum of electronic and thermal Enthalpies -895.207633 Eh
Sum of electronic and thermal Free Energies -895.256272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5804 3.7525 0.0000 7.5752

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4370 -63.5700 -88.7585 -9.6100 -0.0009 0.0015

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