GENERAL INFO

Title: 000042050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 14 Cl 1 N 3 O 6 S 2
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: -2601.96934884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3185 5.3653 6.4118 8.4638

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.8522 -238.2416 -203.0900 17.0724 -9.1343 -13.9625

JOB |

Energies

Energy Value Units
SCF Done: -2601.96931512 Eh
Zero-point correction 0.301867 Eh
Thermal correction to Energy 0.331005 Eh
Thermal correction to Enthalpy 0.331949 Eh
Thermal correction to Gibbs Free Energy 0.233553 Eh
Sum of electronic and zero-point Energies -2601.667448 Eh
Sum of electronic and thermal Energies -2601.638310 Eh
Sum of electronic and thermal Enthalpies -2601.637366 Eh
Sum of electronic and thermal Free Energies -2601.735762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7161 5.2195 6.4379 8.4637

Quadrupole moment

XX YY ZZ XY XZ YZ
-275.9731 -240.6574 -203.8077 23.8245 -9.7124 -11.4510

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