GENERAL INFO

Title: 000227328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H6OS
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: -819.197376209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9491 -0.1408 0.0000 3.9516

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4585 -62.8388 -74.4581 4.3981 0.0003 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -819.197376836 Eh
Zero-point correction 0.120863 Eh
Thermal correction to Energy 0.129625 Eh
Thermal correction to Enthalpy 0.130569 Eh
Thermal correction to Gibbs Free Energy 0.086638 Eh
Sum of electronic and zero-point Energies -819.076514 Eh
Sum of electronic and thermal Energies -819.067752 Eh
Sum of electronic and thermal Enthalpies -819.066808 Eh
Sum of electronic and thermal Free Energies -819.110739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9494 0.1315 0.0000 3.9516

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0748 -62.8774 -74.4582 -5.2490 -0.0001 -0.0003

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