GENERAL INFO

Title: 000081350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50040
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 O 1 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: -935.754649166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2624 4.3834 0.7756 4.6270

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0240 -90.9325 -91.4415 -6.0561 0.7920 -2.0447

JOB |

Energies

Energy Value Units
SCF Done: -935.754622431 Eh
Zero-point correction 0.181307 Eh
Thermal correction to Energy 0.193048 Eh
Thermal correction to Enthalpy 0.193993 Eh
Thermal correction to Gibbs Free Energy 0.142256 Eh
Sum of electronic and zero-point Energies -935.573316 Eh
Sum of electronic and thermal Energies -935.561574 Eh
Sum of electronic and thermal Enthalpies -935.560630 Eh
Sum of electronic and thermal Free Energies -935.612366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4874 -4.3306 0.6655 4.6270

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9427 -89.9857 -91.3298 -6.0569 -0.7627 1.8524

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