GENERAL INFO

Title: 000010968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 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: -569.781563155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7701 0.4593 -0.0112 4.7922

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.0674 -37.4236 -37.7380 -3.2635 -0.0760 -0.0087

JOB |

Energies

Energy Value Units
SCF Done: -569.781568069 Eh
Zero-point correction 0.073806 Eh
Thermal correction to Energy 0.080250 Eh
Thermal correction to Enthalpy 0.081194 Eh
Thermal correction to Gibbs Free Energy 0.043085 Eh
Sum of electronic and zero-point Energies -569.707762 Eh
Sum of electronic and thermal Energies -569.701318 Eh
Sum of electronic and thermal Enthalpies -569.700374 Eh
Sum of electronic and thermal Free Energies -569.738483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7825 0.3031 -0.0005 4.7921

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4963 -37.5494 -37.7376 -4.1285 -0.0020 -0.0016

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