GENERAL INFO

Title: 000183681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 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: -972.914222362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1066 -3.2081 -4.3705 7.4479

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3119 -84.9203 -87.3485 2.2072 -14.1888 1.2297

JOB |

Energies

Energy Value Units
SCF Done: -972.914243123 Eh
Zero-point correction 0.191707 Eh
Thermal correction to Energy 0.206132 Eh
Thermal correction to Enthalpy 0.207076 Eh
Thermal correction to Gibbs Free Energy 0.150825 Eh
Sum of electronic and zero-point Energies -972.722536 Eh
Sum of electronic and thermal Energies -972.708111 Eh
Sum of electronic and thermal Enthalpies -972.707167 Eh
Sum of electronic and thermal Free Energies -972.763418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2089 3.3156 4.1646 7.4478

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5197 -84.7563 -87.7630 -2.0083 13.2600 1.6716

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