GENERAL INFO

Title: 000253746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11ClN2O3S
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: -1579.69891704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2002 2.9634 3.0064 5.2973

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4977 -129.7846 -110.5218 1.7098 -4.3404 -4.7012

JOB |

Energies

Energy Value Units
SCF Done: -1579.69890609 Eh
Zero-point correction 0.198895 Eh
Thermal correction to Energy 0.216508 Eh
Thermal correction to Enthalpy 0.217452 Eh
Thermal correction to Gibbs Free Energy 0.150829 Eh
Sum of electronic and zero-point Energies -1579.500012 Eh
Sum of electronic and thermal Energies -1579.482398 Eh
Sum of electronic and thermal Enthalpies -1579.481454 Eh
Sum of electronic and thermal Free Energies -1579.548077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0066 -2.8730 -3.2817 5.2974

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4112 -128.3869 -112.8617 2.1412 4.9629 -6.9851

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