GENERAL INFO

Title: 000165845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103726
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 9 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: -572.193576749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4468 -2.1825 1.1734 2.5179

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.3694 -36.8054 -40.0309 -2.0779 -1.5348 -0.4749

JOB |

Energies

Energy Value Units
SCF Done: -572.193581466 Eh
Zero-point correction 0.117266 Eh
Thermal correction to Energy 0.124775 Eh
Thermal correction to Enthalpy 0.125720 Eh
Thermal correction to Gibbs Free Energy 0.086012 Eh
Sum of electronic and zero-point Energies -572.076316 Eh
Sum of electronic and thermal Energies -572.068806 Eh
Sum of electronic and thermal Enthalpies -572.067862 Eh
Sum of electronic and thermal Free Energies -572.107569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5486 -2.1807 1.1330 2.5180

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.0160 -36.6427 -40.2015 -0.9134 -2.0709 -0.3021

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