GENERAL INFO

Title: 000241006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11NS
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: -839.782759121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7646 0.1656 0.0872 1.7745

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9716 -76.4962 -82.3012 -0.7771 -0.7831 -1.7643

JOB |

Energies

Energy Value Units
SCF Done: -839.782755619 Eh
Zero-point correction 0.184647 Eh
Thermal correction to Energy 0.195251 Eh
Thermal correction to Enthalpy 0.196195 Eh
Thermal correction to Gibbs Free Energy 0.147066 Eh
Sum of electronic and zero-point Energies -839.598109 Eh
Sum of electronic and thermal Energies -839.587504 Eh
Sum of electronic and thermal Enthalpies -839.586560 Eh
Sum of electronic and thermal Free Energies -839.635690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7549 0.2430 0.1012 1.7745

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0000 -76.4657 -82.1328 -1.8027 -1.1328 -1.9047

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