GENERAL INFO

Title: 000268894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10O2S
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: -1010.88448750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2982 3.9213 -1.1427 4.2857

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9355 -93.8878 -94.7078 -2.3562 4.1357 7.4605

JOB |

Energies

Energy Value Units
SCF Done: -1010.88455646 Eh
Zero-point correction 0.185845 Eh
Thermal correction to Energy 0.198955 Eh
Thermal correction to Enthalpy 0.199899 Eh
Thermal correction to Gibbs Free Energy 0.144324 Eh
Sum of electronic and zero-point Energies -1010.698711 Eh
Sum of electronic and thermal Energies -1010.685602 Eh
Sum of electronic and thermal Enthalpies -1010.684657 Eh
Sum of electronic and thermal Free Energies -1010.740232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4446 -4.0325 -0.1403 4.2858

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2166 -97.2853 -89.7781 5.7893 -3.4558 5.6907

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