GENERAL INFO

Title: 000284629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13ClN4O3S
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: -1766.52308572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2800 -1.4617 1.8471 6.7073

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1203 -137.0230 -132.3680 -0.2518 2.5811 2.2686

JOB |

Energies

Energy Value Units
SCF Done: -1766.52309606 Eh
Zero-point correction 0.245817 Eh
Thermal correction to Energy 0.266118 Eh
Thermal correction to Enthalpy 0.267062 Eh
Thermal correction to Gibbs Free Energy 0.195359 Eh
Sum of electronic and zero-point Energies -1766.277279 Eh
Sum of electronic and thermal Energies -1766.256978 Eh
Sum of electronic and thermal Enthalpies -1766.256034 Eh
Sum of electronic and thermal Free Energies -1766.327737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3125 -1.6639 1.5378 6.7068

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9859 -136.7975 -131.8587 -1.9928 4.0064 1.3335

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