GENERAL INFO

Title: 000012514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12715
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -631.079276954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.5569 0.0000 0.5569

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.9468 -48.3185 -53.0195 0.0000 -0.0014 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -631.079276954 Eh
Zero-point correction 0.119941 Eh
Thermal correction to Energy 0.127653 Eh
Thermal correction to Enthalpy 0.128597 Eh
Thermal correction to Gibbs Free Energy 0.087876 Eh
Sum of electronic and zero-point Energies -630.959336 Eh
Sum of electronic and thermal Energies -630.951624 Eh
Sum of electronic and thermal Enthalpies -630.950680 Eh
Sum of electronic and thermal Free Energies -630.991401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.5569 0.0000 0.5569

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.9468 -48.0629 -53.0195 0.0000 -0.0014 0.0002

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