GENERAL INFO

Title: 000248745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150349
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: -1010.91382358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5531 -1.8070 1.1060 2.1896

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5538 -101.7922 -95.2553 2.3880 2.3208 -1.7922

JOB |

Energies

Energy Value Units
SCF Done: -1010.91375855 Eh
Zero-point correction 0.185314 Eh
Thermal correction to Energy 0.199267 Eh
Thermal correction to Enthalpy 0.200212 Eh
Thermal correction to Gibbs Free Energy 0.143686 Eh
Sum of electronic and zero-point Energies -1010.728445 Eh
Sum of electronic and thermal Energies -1010.714491 Eh
Sum of electronic and thermal Enthalpies -1010.713547 Eh
Sum of electronic and thermal Free Energies -1010.770072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3587 -1.9926 0.8337 2.1896

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7389 -100.1042 -96.2269 4.8948 2.2155 -2.3782

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