GENERAL INFO

Title: 000092594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 Cl 1 N 2 O 7 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: -1723.09961456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1036 0.0259 -1.1339 2.3898

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0268 -121.1918 -112.7444 -9.6757 -2.6862 0.6545

JOB |

Energies

Energy Value Units
SCF Done: -1723.09960356 Eh
Zero-point correction 0.100836 Eh
Thermal correction to Energy 0.117121 Eh
Thermal correction to Enthalpy 0.118065 Eh
Thermal correction to Gibbs Free Energy 0.055558 Eh
Sum of electronic and zero-point Energies -1722.998768 Eh
Sum of electronic and thermal Energies -1722.982482 Eh
Sum of electronic and thermal Enthalpies -1722.981538 Eh
Sum of electronic and thermal Free Energies -1723.044046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0653 0.0260 1.2020 2.3898

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7776 -121.1087 -113.1035 9.2048 3.1444 1.0665

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