GENERAL INFO

Title: 000030202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -933.668897943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2604 -0.0840 4.6943 7.0509

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7954 -80.3486 -84.8420 -5.7083 3.9412 -6.3147

JOB |

Energies

Energy Value Units
SCF Done: -933.668870082 Eh
Zero-point correction 0.165612 Eh
Thermal correction to Energy 0.177694 Eh
Thermal correction to Enthalpy 0.178638 Eh
Thermal correction to Gibbs Free Energy 0.126387 Eh
Sum of electronic and zero-point Energies -933.503258 Eh
Sum of electronic and thermal Energies -933.491176 Eh
Sum of electronic and thermal Enthalpies -933.490232 Eh
Sum of electronic and thermal Free Energies -933.542483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2765 -1.9739 4.2407 7.0513

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6476 -85.0078 -79.2802 -5.0261 -4.2879 5.6033

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