GENERAL INFO

Title: 000286554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9ClN2O4S
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: -1653.64860823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9488 -0.7770 -2.4639 7.4135

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6375 -127.7871 -120.3093 0.8095 7.8004 -3.8836

JOB |

Energies

Energy Value Units
SCF Done: -1653.64862204 Eh
Zero-point correction 0.178460 Eh
Thermal correction to Energy 0.196627 Eh
Thermal correction to Enthalpy 0.197571 Eh
Thermal correction to Gibbs Free Energy 0.130756 Eh
Sum of electronic and zero-point Energies -1653.470162 Eh
Sum of electronic and thermal Energies -1653.451995 Eh
Sum of electronic and thermal Enthalpies -1653.451051 Eh
Sum of electronic and thermal Free Energies -1653.517866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8759 0.3843 2.7452 7.4136

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3136 -126.6117 -121.7504 -0.7744 -6.3137 -5.2969

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