GENERAL INFO

Title: 000095225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 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: -819.201050650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4462 3.3391 0.0022 3.6388

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5445 -74.1953 -74.5791 7.0174 0.0001 -0.0056

JOB |

Energies

Energy Value Units
SCF Done: -819.201053604 Eh
Zero-point correction 0.121636 Eh
Thermal correction to Energy 0.130090 Eh
Thermal correction to Enthalpy 0.131034 Eh
Thermal correction to Gibbs Free Energy 0.087810 Eh
Sum of electronic and zero-point Energies -819.079418 Eh
Sum of electronic and thermal Energies -819.070964 Eh
Sum of electronic and thermal Enthalpies -819.070020 Eh
Sum of electronic and thermal Free Energies -819.113244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9182 -3.5209 -0.0005 3.6387

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5834 -77.2541 -74.5787 -3.7132 0.0001 -0.0037

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