GENERAL INFO

Title: 000045099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -725.602967665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3882 -0.4803 1.4634 2.0735

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2024 -62.1393 -64.1059 -1.7154 -0.9908 -0.1941

JOB |

Energies

Energy Value Units
SCF Done: -725.602963911 Eh
Zero-point correction 0.164269 Eh
Thermal correction to Energy 0.174148 Eh
Thermal correction to Enthalpy 0.175092 Eh
Thermal correction to Gibbs Free Energy 0.129558 Eh
Sum of electronic and zero-point Energies -725.438695 Eh
Sum of electronic and thermal Energies -725.428816 Eh
Sum of electronic and thermal Enthalpies -725.427872 Eh
Sum of electronic and thermal Free Energies -725.473406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5894 1.2344 -0.5012 2.0740

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2934 -62.3688 -63.2391 1.3700 1.4287 1.0048

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