GENERAL INFO

Title: 000087295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 O 2 S 1
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: -1010.89402413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5008 1.1825 -2.3942 2.7169

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4428 -86.3858 -92.5404 -12.7375 -7.0499 -5.4723

JOB |

Energies

Energy Value Units
SCF Done: -1010.89403021 Eh
Zero-point correction 0.185511 Eh
Thermal correction to Energy 0.198987 Eh
Thermal correction to Enthalpy 0.199931 Eh
Thermal correction to Gibbs Free Energy 0.143870 Eh
Sum of electronic and zero-point Energies -1010.708520 Eh
Sum of electronic and thermal Energies -1010.695044 Eh
Sum of electronic and thermal Enthalpies -1010.694099 Eh
Sum of electronic and thermal Free Energies -1010.750160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2702 -1.9732 1.8473 2.7165

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9491 -95.1481 -87.1725 9.2714 9.2009 -4.8226

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