GENERAL INFO

Title: 000252850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8Cl3N3O4S
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: -2589.61644491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7680 0.1242 -0.0381 2.7710

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2322 -169.6125 -143.6526 1.7373 -4.9886 -2.4063

JOB |

Energies

Energy Value Units
SCF Done: -2589.61640850 Eh
Zero-point correction 0.171852 Eh
Thermal correction to Energy 0.192571 Eh
Thermal correction to Enthalpy 0.193516 Eh
Thermal correction to Gibbs Free Energy 0.119835 Eh
Sum of electronic and zero-point Energies -2589.444556 Eh
Sum of electronic and thermal Energies -2589.423837 Eh
Sum of electronic and thermal Enthalpies -2589.422893 Eh
Sum of electronic and thermal Free Energies -2589.496574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7711 -0.0123 -0.0197 2.7712

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2291 -169.3508 -143.6479 1.9411 5.3267 -2.9610

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