GENERAL INFO

Title: 000023762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15856
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: -1135.05271533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7551 -1.7688 -0.5969 2.0137

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5479 -67.4370 -68.9746 -19.9606 -6.8910 1.7354

JOB |

Energies

Energy Value Units
SCF Done: -1135.05274227 Eh
Zero-point correction 0.074361 Eh
Thermal correction to Energy 0.084492 Eh
Thermal correction to Enthalpy 0.085436 Eh
Thermal correction to Gibbs Free Energy 0.038301 Eh
Sum of electronic and zero-point Energies -1134.978382 Eh
Sum of electronic and thermal Energies -1134.968251 Eh
Sum of electronic and thermal Enthalpies -1134.967306 Eh
Sum of electronic and thermal Free Energies -1135.014441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7380 -1.0169 0.0147 2.0137

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.0424 -84.5867 -69.8672 -0.4191 -0.0458 -0.0117

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