GENERAL INFO

Title: 000285557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14O3S
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: -1088.20767812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9276 3.1976 -2.1398 5.4981

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8825 -109.4554 -105.6929 2.0559 -3.8389 6.4221

JOB |

Energies

Energy Value Units
SCF Done: -1088.20769565 Eh
Zero-point correction 0.227873 Eh
Thermal correction to Energy 0.245123 Eh
Thermal correction to Enthalpy 0.246067 Eh
Thermal correction to Gibbs Free Energy 0.180968 Eh
Sum of electronic and zero-point Energies -1087.979823 Eh
Sum of electronic and thermal Energies -1087.962573 Eh
Sum of electronic and thermal Enthalpies -1087.961629 Eh
Sum of electronic and thermal Free Energies -1088.026728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8630 -3.6632 -1.3707 5.4973

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5025 -109.7126 -104.0216 4.6836 2.2391 -5.2639

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