GENERAL INFO

Title: 000239073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144993
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: -969.108429133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5567 -0.9172 2.8351 4.6399

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9195 -77.4868 -88.5353 3.8102 11.4952 1.1244

JOB |

Energies

Energy Value Units
SCF Done: -969.108460462 Eh
Zero-point correction 0.192657 Eh
Thermal correction to Energy 0.207251 Eh
Thermal correction to Enthalpy 0.208195 Eh
Thermal correction to Gibbs Free Energy 0.151786 Eh
Sum of electronic and zero-point Energies -968.915803 Eh
Sum of electronic and thermal Energies -968.901209 Eh
Sum of electronic and thermal Enthalpies -968.900265 Eh
Sum of electronic and thermal Free Energies -968.956675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5189 0.6825 2.9458 4.6397

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5512 -77.6522 -89.2330 4.5738 -10.5424 -0.3321

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