GENERAL INFO

Title: 000074369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 N 2 O 2 S 1
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: -969.083747407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5609 0.6622 -5.6385 9.4551

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4137 -81.1317 -91.8114 0.6216 -10.1888 1.1845

JOB |

Energies

Energy Value Units
SCF Done: -969.083740928 Eh
Zero-point correction 0.192600 Eh
Thermal correction to Energy 0.207020 Eh
Thermal correction to Enthalpy 0.207965 Eh
Thermal correction to Gibbs Free Energy 0.151420 Eh
Sum of electronic and zero-point Energies -968.891141 Eh
Sum of electronic and thermal Energies -968.876720 Eh
Sum of electronic and thermal Enthalpies -968.875776 Eh
Sum of electronic and thermal Free Energies -968.932321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5033 -0.0540 5.7533 9.4553

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0892 -81.0152 -92.1765 0.0507 -8.8196 0.0744

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