GENERAL INFO

Title: 000085503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54212
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -784.519612182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3161 0.8079 -0.0016 0.8676

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8170 -68.6458 -77.3397 -1.1795 -0.0018 0.0029

JOB |

Energies

Energy Value Units
SCF Done: -784.519646128 Eh
Zero-point correction 0.166551 Eh
Thermal correction to Energy 0.176715 Eh
Thermal correction to Enthalpy 0.177659 Eh
Thermal correction to Gibbs Free Energy 0.131161 Eh
Sum of electronic and zero-point Energies -784.353095 Eh
Sum of electronic and thermal Energies -784.342931 Eh
Sum of electronic and thermal Enthalpies -784.341987 Eh
Sum of electronic and thermal Free Energies -784.388485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3774 0.7813 0.0016 0.8677

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7081 -68.4161 -77.3403 0.6195 -0.0022 -0.0025

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