GENERAL INFO

Title: 000255418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H15Cl4N3O6S2
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: -4096.57068100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5130 0.4016 -2.0533 2.5820

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.0170 -255.3990 -245.8717 20.9815 3.7980 3.8181

JOB |

Energies

Energy Value Units
SCF Done: -4096.57072431 Eh
Zero-point correction 0.331893 Eh
Thermal correction to Energy 0.368309 Eh
Thermal correction to Enthalpy 0.369253 Eh
Thermal correction to Gibbs Free Energy 0.257841 Eh
Sum of electronic and zero-point Energies -4096.238831 Eh
Sum of electronic and thermal Energies -4096.202415 Eh
Sum of electronic and thermal Enthalpies -4096.201471 Eh
Sum of electronic and thermal Free Energies -4096.312883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7633 -1.6649 1.8186 2.5811

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.9247 -273.6660 -248.1340 13.9960 -2.8497 -0.0473

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