GENERAL INFO

Title: 000292490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181088
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H6N2O2S
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: -851.281401061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0432 -1.7687 -3.0322 5.3544

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2756 -72.5521 -67.2012 13.4955 -10.9787 -3.2663

JOB |

Energies

Energy Value Units
SCF Done: -851.281368289 Eh
Zero-point correction 0.107385 Eh
Thermal correction to Energy 0.117611 Eh
Thermal correction to Enthalpy 0.118555 Eh
Thermal correction to Gibbs Free Energy 0.071118 Eh
Sum of electronic and zero-point Energies -851.173983 Eh
Sum of electronic and thermal Energies -851.163758 Eh
Sum of electronic and thermal Enthalpies -851.162814 Eh
Sum of electronic and thermal Free Energies -851.210251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0063 0.9507 -3.4229 5.3545

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8320 -70.7155 -69.9971 15.8915 6.5561 4.3186

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