GENERAL INFO

Title: 000215656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10O3S
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: -1086.02049729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4965 -1.2355 1.4503 3.1404

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5515 -96.4836 -103.6786 -7.3924 5.1619 3.7189

JOB |

Energies

Energy Value Units
SCF Done: -1086.02046149 Eh
Zero-point correction 0.188734 Eh
Thermal correction to Energy 0.203543 Eh
Thermal correction to Enthalpy 0.204488 Eh
Thermal correction to Gibbs Free Energy 0.143843 Eh
Sum of electronic and zero-point Energies -1085.831728 Eh
Sum of electronic and thermal Energies -1085.816918 Eh
Sum of electronic and thermal Enthalpies -1085.815974 Eh
Sum of electronic and thermal Free Energies -1085.876619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4676 1.4417 1.3012 3.1402

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5657 -97.7179 -102.5032 -7.8535 -4.1487 -4.5623

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