GENERAL INFO

Title: 000142054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -785.674383279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3015 1.0282 1.3648 1.7351

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1230 -69.7069 -77.3243 -0.0506 0.5346 -3.7081

JOB |

Energies

Energy Value Units
SCF Done: -785.674380557 Eh
Zero-point correction 0.187028 Eh
Thermal correction to Energy 0.198746 Eh
Thermal correction to Enthalpy 0.199690 Eh
Thermal correction to Gibbs Free Energy 0.147184 Eh
Sum of electronic and zero-point Energies -785.487353 Eh
Sum of electronic and thermal Energies -785.475635 Eh
Sum of electronic and thermal Enthalpies -785.474691 Eh
Sum of electronic and thermal Free Energies -785.527197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3065 1.0197 1.3700 1.7352

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2529 -69.4295 -77.2936 0.1018 0.8997 -3.4773

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