GENERAL INFO

Title: 000220240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133614
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12O3S
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: -972.927375154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2760 1.1649 4.8186 5.1190

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2943 -90.8286 -84.4080 -4.9700 15.0632 -1.3670

JOB |

Energies

Energy Value Units
SCF Done: -972.927368157 Eh
Zero-point correction 0.192752 Eh
Thermal correction to Energy 0.206452 Eh
Thermal correction to Enthalpy 0.207397 Eh
Thermal correction to Gibbs Free Energy 0.150641 Eh
Sum of electronic and zero-point Energies -972.734617 Eh
Sum of electronic and thermal Energies -972.720916 Eh
Sum of electronic and thermal Enthalpies -972.719972 Eh
Sum of electronic and thermal Free Energies -972.776728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2985 0.5365 4.9223 5.1188

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1329 -89.7527 -84.8844 -7.4529 12.0734 -3.4015

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