GENERAL INFO

Title: 000241443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17ClN4O3S
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: -1768.74547775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8034 -2.8275 -2.4767 5.3474

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9633 -152.3181 -132.3027 5.6886 1.2483 -1.1432

JOB |

Energies

Energy Value Units
SCF Done: -1768.74541133 Eh
Zero-point correction 0.288287 Eh
Thermal correction to Energy 0.310075 Eh
Thermal correction to Enthalpy 0.311019 Eh
Thermal correction to Gibbs Free Energy 0.234118 Eh
Sum of electronic and zero-point Energies -1768.457124 Eh
Sum of electronic and thermal Energies -1768.435336 Eh
Sum of electronic and thermal Enthalpies -1768.434392 Eh
Sum of electronic and thermal Free Energies -1768.511293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8067 -1.9541 -3.2067 5.3472

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7420 -149.6105 -135.8083 3.3959 2.5566 -7.8659

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