GENERAL INFO

Title: 000291546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H19Cl4N3O4S2
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: -4062.90595709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9807 6.0341 -0.9119 6.7916

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.7147 -185.1915 -261.6763 -71.5568 -21.3289 -1.6235

JOB |

Energies

Energy Value Units
SCF Done: -4062.90606155 Eh
Zero-point correction 0.383877 Eh
Thermal correction to Energy 0.423100 Eh
Thermal correction to Enthalpy 0.424045 Eh
Thermal correction to Gibbs Free Energy 0.305172 Eh
Sum of electronic and zero-point Energies -4062.522185 Eh
Sum of electronic and thermal Energies -4062.482961 Eh
Sum of electronic and thermal Enthalpies -4062.482017 Eh
Sum of electronic and thermal Free Energies -4062.600889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7194 -6.7169 0.6978 6.7913

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.3181 -235.7826 -269.3382 -70.7713 32.1009 7.0943

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