GENERAL INFO

Title: 000235521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12N2O2S
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: -969.094231563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4038 -0.3265 3.9217 5.9059

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4309 -81.3488 -90.9461 5.4874 11.4710 -1.8762

JOB |

Energies

Energy Value Units
SCF Done: -969.094255607 Eh
Zero-point correction 0.192584 Eh
Thermal correction to Energy 0.207332 Eh
Thermal correction to Enthalpy 0.208277 Eh
Thermal correction to Gibbs Free Energy 0.151334 Eh
Sum of electronic and zero-point Energies -968.901672 Eh
Sum of electronic and thermal Energies -968.886923 Eh
Sum of electronic and thermal Enthalpies -968.885979 Eh
Sum of electronic and thermal Free Energies -968.942921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2000 -0.6420 4.1021 5.9059

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3948 -80.8518 -92.2459 5.4615 10.0378 -1.1580

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