GENERAL INFO

Title: 000136074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 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: -936.716636179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.8861 -1.5901 1.8203

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7668 -82.2782 -100.9964 -0.0001 -0.0003 -0.7663

JOB |

Energies

Energy Value Units
SCF Done: -936.716606783 Eh
Zero-point correction 0.191601 Eh
Thermal correction to Energy 0.202963 Eh
Thermal correction to Enthalpy 0.203907 Eh
Thermal correction to Gibbs Free Energy 0.153994 Eh
Sum of electronic and zero-point Energies -936.525005 Eh
Sum of electronic and thermal Energies -936.513644 Eh
Sum of electronic and thermal Enthalpies -936.512699 Eh
Sum of electronic and thermal Free Energies -936.562613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.0589 -1.4806 1.8203

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7670 -82.4510 -100.3944 0.0000 0.0000 2.5992

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