GENERAL INFO

Title: 000110139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89106
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 15 Cl 2 N 7 O 10 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: -3695.90228845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5340 -6.6878 -0.1312 10.0750

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.2760 -303.6636 -279.8290 48.0287 -30.5293 15.5205

JOB |

Energies

Energy Value Units
SCF Done: -3695.90226031 Eh
Zero-point correction 0.359822 Eh
Thermal correction to Energy 0.401782 Eh
Thermal correction to Enthalpy 0.402726 Eh
Thermal correction to Gibbs Free Energy 0.277551 Eh
Sum of electronic and zero-point Energies -3695.542439 Eh
Sum of electronic and thermal Energies -3695.500478 Eh
Sum of electronic and thermal Enthalpies -3695.499534 Eh
Sum of electronic and thermal Free Energies -3695.624709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6682 -6.7212 -3.4439 10.0747

Quadrupole moment

XX YY ZZ XY XZ YZ
-288.1693 -288.0741 -272.0915 63.3586 2.3126 -4.5355

Report data Creative Commons License
This HTML file Creative Commons License