GENERAL INFO

Title: 000139068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 O 3 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: -970.709832033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0766 -0.6453 0.0004 6.1107

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2487 -77.7912 -84.1306 9.7581 0.0018 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -970.709833587 Eh
Zero-point correction 0.149401 Eh
Thermal correction to Energy 0.161920 Eh
Thermal correction to Enthalpy 0.162864 Eh
Thermal correction to Gibbs Free Energy 0.110597 Eh
Sum of electronic and zero-point Energies -970.560432 Eh
Sum of electronic and thermal Energies -970.547913 Eh
Sum of electronic and thermal Enthalpies -970.546969 Eh
Sum of electronic and thermal Free Energies -970.599237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1090 -0.1415 -0.0004 6.1106

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0782 -79.4449 -84.1305 -11.4194 0.0018 0.0020

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