GENERAL INFO

Title: 000077485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 12 Cl 2 O 8 S 4
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: -3804.89863026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0032 8.2426 0.0063 8.2426

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.3956 -234.4937 -248.7071 0.0077 -3.5342 0.0060

JOB |

Energies

Energy Value Units
SCF Done: -3804.89860194 Eh
Zero-point correction 0.259594 Eh
Thermal correction to Energy 0.296083 Eh
Thermal correction to Enthalpy 0.297027 Eh
Thermal correction to Gibbs Free Energy 0.183476 Eh
Sum of electronic and zero-point Energies -3804.639008 Eh
Sum of electronic and thermal Energies -3804.602519 Eh
Sum of electronic and thermal Enthalpies -3804.601575 Eh
Sum of electronic and thermal Free Energies -3804.715126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -8.2432 -0.0019 8.2432

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.7833 -235.0334 -246.3219 -0.0097 10.2687 0.0063

Report data Creative Commons License
This HTML file Creative Commons License