GENERAL INFO

Title: 000026743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 1 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: -839.785591564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5580 -1.9458 0.5411 2.0953

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7709 -71.7273 -81.7122 2.1860 -1.2586 0.2199

JOB |

Energies

Energy Value Units
SCF Done: -839.785604791 Eh
Zero-point correction 0.184350 Eh
Thermal correction to Energy 0.195484 Eh
Thermal correction to Enthalpy 0.196429 Eh
Thermal correction to Gibbs Free Energy 0.146901 Eh
Sum of electronic and zero-point Energies -839.601254 Eh
Sum of electronic and thermal Energies -839.590120 Eh
Sum of electronic and thermal Enthalpies -839.589176 Eh
Sum of electronic and thermal Free Energies -839.638704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8927 -1.8344 0.4787 2.0955

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9996 -71.8314 -81.6935 2.4295 -1.1035 0.7094

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