GENERAL INFO

Title: 000162058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 20 Cl 2 O 6 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: -3243.93123091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 8.9326 0.0003 8.9326

Quadrupole moment

XX YY ZZ XY XZ YZ
-326.6020 -251.2424 -260.4614 -0.0009 9.2914 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -3243.93123655 Eh
Zero-point correction 0.402635 Eh
Thermal correction to Energy 0.439874 Eh
Thermal correction to Enthalpy 0.440818 Eh
Thermal correction to Gibbs Free Energy 0.327011 Eh
Sum of electronic and zero-point Energies -3243.528602 Eh
Sum of electronic and thermal Energies -3243.491363 Eh
Sum of electronic and thermal Enthalpies -3243.490419 Eh
Sum of electronic and thermal Free Energies -3243.604226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -8.9326 0.0000 8.9326

Quadrupole moment

XX YY ZZ XY XZ YZ
-326.2548 -246.7223 -260.8088 0.0007 -10.4489 -0.0012

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