GENERAL INFO

Title: 000127428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 22 Cl 2 O 10 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: -3033.70641773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9052 -2.5040 -4.9211 6.7629

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.0196 -225.8549 -270.2972 -2.5982 -24.8600 11.2434

JOB |

Energies

Energy Value Units
SCF Done: -3033.70631688 Eh
Zero-point correction 0.427880 Eh
Thermal correction to Energy 0.463437 Eh
Thermal correction to Enthalpy 0.464381 Eh
Thermal correction to Gibbs Free Energy 0.358524 Eh
Sum of electronic and zero-point Energies -3033.278437 Eh
Sum of electronic and thermal Energies -3033.242880 Eh
Sum of electronic and thermal Enthalpies -3033.241936 Eh
Sum of electronic and thermal Free Energies -3033.347793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3297 0.5579 5.1666 6.7640

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.4227 -237.6841 -255.3149 -5.8219 27.1522 24.2966

Report data Creative Commons License
This HTML file Creative Commons License