GENERAL INFO

Title: 000177734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -781.197825132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6344 0.2610 -0.2439 6.6440

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7769 -53.1736 -66.8933 0.6308 -1.7292 0.4379

JOB |

Energies

Energy Value Units
SCF Done: -781.197853050 Eh
Zero-point correction 0.125573 Eh
Thermal correction to Energy 0.134671 Eh
Thermal correction to Enthalpy 0.135615 Eh
Thermal correction to Gibbs Free Energy 0.091263 Eh
Sum of electronic and zero-point Energies -781.072280 Eh
Sum of electronic and thermal Energies -781.063182 Eh
Sum of electronic and thermal Enthalpies -781.062238 Eh
Sum of electronic and thermal Free Energies -781.106590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6443 0.0046 -0.0348 6.6444

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9566 -53.6378 -66.2912 0.0169 -0.0606 2.5463

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