GENERAL INFO

Title: 000043542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29202
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: -969.218709272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4804 1.9711 -1.2051 3.3897

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3764 -85.0322 -82.3446 2.1310 -2.6482 -0.0256

JOB |

Energies

Energy Value Units
SCF Done: -969.218767662 Eh
Zero-point correction 0.193928 Eh
Thermal correction to Energy 0.208488 Eh
Thermal correction to Enthalpy 0.209432 Eh
Thermal correction to Gibbs Free Energy 0.150792 Eh
Sum of electronic and zero-point Energies -969.024840 Eh
Sum of electronic and thermal Energies -969.010279 Eh
Sum of electronic and thermal Enthalpies -969.009335 Eh
Sum of electronic and thermal Free Energies -969.067975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3613 2.4029 0.3717 3.3894

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5129 -83.6866 -82.7394 -4.1673 -1.4352 1.0567

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