GENERAL INFO

Title: 000169682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102736
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: -969.078355067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7889 -0.0022 1.2144 4.9405

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3576 -81.4388 -88.2600 -0.0690 22.7634 0.0309

JOB |

Energies

Energy Value Units
SCF Done: -969.078335149 Eh
Zero-point correction 0.193012 Eh
Thermal correction to Energy 0.206868 Eh
Thermal correction to Enthalpy 0.207812 Eh
Thermal correction to Gibbs Free Energy 0.151631 Eh
Sum of electronic and zero-point Energies -968.885324 Eh
Sum of electronic and thermal Energies -968.871467 Eh
Sum of electronic and thermal Enthalpies -968.870523 Eh
Sum of electronic and thermal Free Energies -968.926704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7424 0.0019 1.3865 4.9409

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4776 -81.4386 -90.0630 -0.0137 22.6907 0.0090

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