GENERAL INFO

Title: 000219111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18ClN3O3S
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: -1752.72530970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5483 2.9567 2.9701 6.1848

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9572 -154.5015 -135.4799 -6.3328 1.2893 -1.4352

JOB |

Energies

Energy Value Units
SCF Done: -1752.72516305 Eh
Zero-point correction 0.300795 Eh
Thermal correction to Energy 0.322637 Eh
Thermal correction to Enthalpy 0.323581 Eh
Thermal correction to Gibbs Free Energy 0.245988 Eh
Sum of electronic and zero-point Energies -1752.424368 Eh
Sum of electronic and thermal Energies -1752.402526 Eh
Sum of electronic and thermal Enthalpies -1752.401582 Eh
Sum of electronic and thermal Free Energies -1752.479175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5799 -2.4600 -3.3502 6.1848

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6515 -153.7048 -137.0221 5.1721 -0.6804 -4.8089

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