GENERAL INFO

Title: 000210383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 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: -766.062741083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4668 0.1421 -0.3563 0.6042

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9033 -75.0441 -69.9653 1.0488 -3.1730 1.9458

JOB |

Energies

Energy Value Units
SCF Done: -766.062756310 Eh
Zero-point correction 0.215807 Eh
Thermal correction to Energy 0.227792 Eh
Thermal correction to Enthalpy 0.228736 Eh
Thermal correction to Gibbs Free Energy 0.175953 Eh
Sum of electronic and zero-point Energies -765.846950 Eh
Sum of electronic and thermal Energies -765.834965 Eh
Sum of electronic and thermal Enthalpies -765.834020 Eh
Sum of electronic and thermal Free Energies -765.886803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4830 0.2466 0.2663 0.6042

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7273 -75.9315 -69.4501 -1.3290 -2.3087 0.2099

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