GENERAL INFO

Title: 000036603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 N 2 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: -1457.91388831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9782 2.1494 0.0012 2.9212

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4844 -72.7988 -75.0478 10.2307 -0.0042 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -1457.91388359 Eh
Zero-point correction 0.080412 Eh
Thermal correction to Energy 0.089149 Eh
Thermal correction to Enthalpy 0.090093 Eh
Thermal correction to Gibbs Free Energy 0.045297 Eh
Sum of electronic and zero-point Energies -1457.833472 Eh
Sum of electronic and thermal Energies -1457.824735 Eh
Sum of electronic and thermal Enthalpies -1457.823791 Eh
Sum of electronic and thermal Free Energies -1457.868586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4439 -2.5395 0.0017 2.9213

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4670 -67.5031 -75.0472 8.5826 0.0071 0.0000

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