GENERAL INFO

Title: 000012827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10509
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: -969.066189061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0245 -4.7046 -0.3913 4.7209

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6020 -84.4638 -90.4289 -13.9334 -1.9055 0.2802

JOB |

Energies

Energy Value Units
SCF Done: -969.066199661 Eh
Zero-point correction 0.193380 Eh
Thermal correction to Energy 0.207456 Eh
Thermal correction to Enthalpy 0.208400 Eh
Thermal correction to Gibbs Free Energy 0.150432 Eh
Sum of electronic and zero-point Energies -968.872820 Eh
Sum of electronic and thermal Energies -968.858744 Eh
Sum of electronic and thermal Enthalpies -968.857800 Eh
Sum of electronic and thermal Free Energies -968.915768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0538 4.6585 -0.7636 4.7210

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1349 -84.2019 -90.4010 11.9853 -0.3731 -0.2455

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