GENERAL INFO

Title: 000007058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 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: -783.315458848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4992 1.3614 -0.0059 1.4501

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4074 -63.0464 -78.5068 -6.2654 0.0317 -0.0060

JOB |

Energies

Energy Value Units
SCF Done: -783.315516514 Eh
Zero-point correction 0.142915 Eh
Thermal correction to Energy 0.151196 Eh
Thermal correction to Enthalpy 0.152141 Eh
Thermal correction to Gibbs Free Energy 0.109331 Eh
Sum of electronic and zero-point Energies -783.172601 Eh
Sum of electronic and thermal Energies -783.164320 Eh
Sum of electronic and thermal Enthalpies -783.163376 Eh
Sum of electronic and thermal Free Energies -783.206185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5879 1.3255 0.0059 1.4500

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7094 -62.0821 -78.5077 5.5696 0.0286 0.0085

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