GENERAL INFO

Title: 000141065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 3 N 1 S 3
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: -1440.67049104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8929 4.1410 -0.0356 5.0515

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6337 -69.8605 -74.6657 1.1861 -0.0317 -0.0336

JOB |

Energies

Energy Value Units
SCF Done: -1440.67048089 Eh
Zero-point correction 0.066148 Eh
Thermal correction to Energy 0.075089 Eh
Thermal correction to Enthalpy 0.076034 Eh
Thermal correction to Gibbs Free Energy 0.031072 Eh
Sum of electronic and zero-point Energies -1440.604333 Eh
Sum of electronic and thermal Energies -1440.595391 Eh
Sum of electronic and thermal Enthalpies -1440.594447 Eh
Sum of electronic and thermal Free Energies -1440.639409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8350 -1.4630 0.0008 5.0515

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4550 -83.0531 -74.6658 7.3557 0.0001 0.0019

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