GENERAL INFO

Title: 000082485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 10 Cl 3 N 1 O 8 S 3
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: -3882.46379059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7738 -0.9702 -0.6069 2.1109

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.5726 -225.2773 -240.5459 -9.5515 -0.8066 -11.8449

JOB |

Energies

Energy Value Units
SCF Done: -3882.46381358 Eh
Zero-point correction 0.241957 Eh
Thermal correction to Energy 0.275669 Eh
Thermal correction to Enthalpy 0.276613 Eh
Thermal correction to Gibbs Free Energy 0.172843 Eh
Sum of electronic and zero-point Energies -3882.221856 Eh
Sum of electronic and thermal Energies -3882.188145 Eh
Sum of electronic and thermal Enthalpies -3882.187201 Eh
Sum of electronic and thermal Free Energies -3882.290970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5626 1.1108 0.8843 2.1113

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.8893 -241.0280 -223.6454 5.0603 -6.6483 -13.2124

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