GENERAL INFO

Title: 000114812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90056
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 N 2 O 3 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: -1044.41509693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4977 1.6318 0.6960 3.9219

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8506 -96.6862 -88.5812 9.3092 -14.6397 2.2942

JOB |

Energies

Energy Value Units
SCF Done: -1044.41504550 Eh
Zero-point correction 0.197848 Eh
Thermal correction to Energy 0.213597 Eh
Thermal correction to Enthalpy 0.214542 Eh
Thermal correction to Gibbs Free Energy 0.153986 Eh
Sum of electronic and zero-point Energies -1044.217197 Eh
Sum of electronic and thermal Energies -1044.201448 Eh
Sum of electronic and thermal Enthalpies -1044.200504 Eh
Sum of electronic and thermal Free Energies -1044.261060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1773 -1.1129 -2.0109 3.9214

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6765 -94.4435 -91.5483 -16.4954 5.7238 -1.7649

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