GENERAL INFO

Title: 000071023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -973.806298996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8427 1.2994 -0.5255 4.0904

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5889 -95.5109 -91.3786 -22.8905 6.4379 1.8915

JOB |

Energies

Energy Value Units
SCF Done: -973.806256810 Eh
Zero-point correction 0.187566 Eh
Thermal correction to Energy 0.199676 Eh
Thermal correction to Enthalpy 0.200620 Eh
Thermal correction to Gibbs Free Energy 0.147750 Eh
Sum of electronic and zero-point Energies -973.618691 Eh
Sum of electronic and thermal Energies -973.606581 Eh
Sum of electronic and thermal Enthalpies -973.605637 Eh
Sum of electronic and thermal Free Energies -973.658507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8174 1.4591 0.1714 4.0903

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0480 -97.4674 -90.7589 24.3003 1.9830 -0.5860

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