GENERAL INFO

Title: 000070883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46721
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 Cl 1 N 3 O 4 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: -2220.91881517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5667 -9.6790 -3.0802 11.5827

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5104 -169.3868 -162.6066 0.4379 -18.7616 0.8408

JOB |

Energies

Energy Value Units
SCF Done: -2220.91880862 Eh
Zero-point correction 0.214581 Eh
Thermal correction to Energy 0.236813 Eh
Thermal correction to Enthalpy 0.237757 Eh
Thermal correction to Gibbs Free Energy 0.162019 Eh
Sum of electronic and zero-point Energies -2220.704227 Eh
Sum of electronic and thermal Energies -2220.681995 Eh
Sum of electronic and thermal Enthalpies -2220.681051 Eh
Sum of electronic and thermal Free Energies -2220.756789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0366 -10.1947 2.2072 11.5832

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2881 -167.7329 -163.9614 -5.2625 -16.6058 -1.1292

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