GENERAL INFO

Title: 000276210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172693
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15ClFN3O6S
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: -2190.27750415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4694 14.2116 3.9909 16.1168

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.4814 -173.0535 -179.6882 10.0344 13.2091 5.8194

JOB |

Energies

Energy Value Units
SCF Done: -2190.27748190 Eh
Zero-point correction 0.300040 Eh
Thermal correction to Energy 0.326662 Eh
Thermal correction to Enthalpy 0.327606 Eh
Thermal correction to Gibbs Free Energy 0.238065 Eh
Sum of electronic and zero-point Energies -2189.977442 Eh
Sum of electronic and thermal Energies -2189.950820 Eh
Sum of electronic and thermal Enthalpies -2189.949876 Eh
Sum of electronic and thermal Free Energies -2190.039416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2971 -15.4031 -4.1505 16.1171

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.4282 -172.4029 -177.7317 8.6190 -1.7534 7.9023

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