GENERAL INFO

Title: 000177787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 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: -894.341766526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0417 -5.2349 -0.0014 5.3376

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6711 -77.5062 -80.0139 7.2691 0.0033 0.0022

JOB |

Energies

Energy Value Units
SCF Done: -894.341770485 Eh
Zero-point correction 0.124664 Eh
Thermal correction to Energy 0.134634 Eh
Thermal correction to Enthalpy 0.135578 Eh
Thermal correction to Gibbs Free Energy 0.088923 Eh
Sum of electronic and zero-point Energies -894.217107 Eh
Sum of electronic and thermal Energies -894.207137 Eh
Sum of electronic and thermal Enthalpies -894.206193 Eh
Sum of electronic and thermal Free Energies -894.252848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5092 -5.3131 0.0031 5.3374

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1951 -80.5880 -80.0145 -4.8336 0.0069 0.0010

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