GENERAL INFO

Title: 000299307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9ClN2O3S
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: -1578.67999294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2668 -1.0977 -0.3502 1.7124

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0187 -122.5519 -105.8750 3.2853 5.1643 -0.8824

JOB |

Energies

Energy Value Units
SCF Done: -1578.67995209 Eh
Zero-point correction 0.177113 Eh
Thermal correction to Energy 0.193759 Eh
Thermal correction to Enthalpy 0.194703 Eh
Thermal correction to Gibbs Free Energy 0.131802 Eh
Sum of electronic and zero-point Energies -1578.502840 Eh
Sum of electronic and thermal Energies -1578.486193 Eh
Sum of electronic and thermal Enthalpies -1578.485249 Eh
Sum of electronic and thermal Free Energies -1578.548150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5015 0.7629 0.3112 1.7128

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0967 -119.8008 -105.8736 -6.8524 -4.7925 1.1134

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