GENERAL INFO

Title: 000182303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 Cl 2 N 2 O 4 S 1
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: -2113.08214215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6340 -0.3306 -3.4859 3.8640

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8392 -141.4982 -129.5684 1.0667 14.7330 0.7900

JOB |

Energies

Energy Value Units
SCF Done: -2113.08217531 Eh
Zero-point correction 0.171177 Eh
Thermal correction to Energy 0.190203 Eh
Thermal correction to Enthalpy 0.191147 Eh
Thermal correction to Gibbs Free Energy 0.121586 Eh
Sum of electronic and zero-point Energies -2112.910999 Eh
Sum of electronic and thermal Energies -2112.891973 Eh
Sum of electronic and thermal Enthalpies -2112.891028 Eh
Sum of electronic and thermal Free Energies -2112.960589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6701 0.2885 3.4723 3.8639

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1874 -141.3356 -130.4287 1.5831 15.0327 1.6638

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