GENERAL INFO

Title: 000081016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 11 Cl 2 N 1 O 8 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: -3024.96830652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3272 5.0074 -0.3239 6.6260

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.7981 -217.3131 -202.5626 7.9071 -2.2164 8.5772

JOB |

Energies

Energy Value Units
SCF Done: -3024.96832438 Eh
Zero-point correction 0.254403 Eh
Thermal correction to Energy 0.284188 Eh
Thermal correction to Enthalpy 0.285132 Eh
Thermal correction to Gibbs Free Energy 0.190768 Eh
Sum of electronic and zero-point Energies -3024.713922 Eh
Sum of electronic and thermal Energies -3024.684137 Eh
Sum of electronic and thermal Enthalpies -3024.683192 Eh
Sum of electronic and thermal Free Energies -3024.777557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4736 4.8712 -0.3985 6.6257

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.3721 -218.5083 -202.2999 7.4997 -1.7359 7.9436

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