GENERAL INFO

Title: 000274309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10N2O2S
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: -968.113487952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6343 -0.7058 -0.2473 4.6943

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7887 -93.1830 -83.2070 4.0359 1.0630 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -968.113442335 Eh
Zero-point correction 0.176717 Eh
Thermal correction to Energy 0.188775 Eh
Thermal correction to Enthalpy 0.189719 Eh
Thermal correction to Gibbs Free Energy 0.138172 Eh
Sum of electronic and zero-point Energies -967.936726 Eh
Sum of electronic and thermal Energies -967.924667 Eh
Sum of electronic and thermal Enthalpies -967.923723 Eh
Sum of electronic and thermal Free Energies -967.975270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6886 -0.1519 -0.1720 4.6942

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8871 -93.9017 -83.2742 1.3844 0.6207 0.5361

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