GENERAL INFO

Title: 000045454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 N 2 O 1 S 2
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: -1135.05327384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0043 0.0173 0.9046 0.9048

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2559 -60.8433 -70.0155 -4.0235 0.0866 -0.1964

JOB |

Energies

Energy Value Units
SCF Done: -1135.05327277 Eh
Zero-point correction 0.080343 Eh
Thermal correction to Energy 0.090646 Eh
Thermal correction to Enthalpy 0.091590 Eh
Thermal correction to Gibbs Free Energy 0.039642 Eh
Sum of electronic and zero-point Energies -1134.972930 Eh
Sum of electronic and thermal Energies -1134.962627 Eh
Sum of electronic and thermal Enthalpies -1134.961683 Eh
Sum of electronic and thermal Free Energies -1135.013631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0044 0.9047 0.0082 0.9048

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6604 -69.5044 -60.4368 -0.0258 2.4870 -0.0985

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