GENERAL INFO

Title: 000282952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12O4S
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: -971.953703249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5125 3.8362 -0.0854 5.2021

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0332 -82.1131 -77.0124 10.4007 0.7399 -0.3591

JOB |

Energies

Energy Value Units
SCF Done: -971.953654865 Eh
Zero-point correction 0.186242 Eh
Thermal correction to Energy 0.198078 Eh
Thermal correction to Enthalpy 0.199022 Eh
Thermal correction to Gibbs Free Energy 0.148825 Eh
Sum of electronic and zero-point Energies -971.767413 Eh
Sum of electronic and thermal Energies -971.755577 Eh
Sum of electronic and thermal Enthalpies -971.754633 Eh
Sum of electronic and thermal Free Energies -971.804830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9724 -3.3587 0.0433 5.2022

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7794 -79.3100 -76.9686 -7.8433 0.0209 0.2073

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