GENERAL INFO

Title: 000237547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12O3S
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: -934.799400110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9458 -2.7079 0.0089 7.4550

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5430 -76.2082 -88.8234 18.0748 -0.0309 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -934.799392090 Eh
Zero-point correction 0.185068 Eh
Thermal correction to Energy 0.198930 Eh
Thermal correction to Enthalpy 0.199874 Eh
Thermal correction to Gibbs Free Energy 0.142324 Eh
Sum of electronic and zero-point Energies -934.614324 Eh
Sum of electronic and thermal Energies -934.600463 Eh
Sum of electronic and thermal Enthalpies -934.599518 Eh
Sum of electronic and thermal Free Energies -934.657069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0021 2.5587 -0.0004 7.4550

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6276 -74.9901 -88.8233 -16.5560 0.0036 -0.0048

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