GENERAL INFO

Title: 000250914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H18Cl4N4O2S
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: -3606.90830346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 -2.1732 -6.0873 6.4635

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.0883 -287.5955 -246.8558 -0.0305 -0.0396 -32.8014

JOB |

Energies

Energy Value Units
SCF Done: -3606.90832770 Eh
Zero-point correction 0.380055 Eh
Thermal correction to Energy 0.414615 Eh
Thermal correction to Enthalpy 0.415560 Eh
Thermal correction to Gibbs Free Energy 0.306284 Eh
Sum of electronic and zero-point Energies -3606.528273 Eh
Sum of electronic and thermal Energies -3606.493712 Eh
Sum of electronic and thermal Enthalpies -3606.492768 Eh
Sum of electronic and thermal Free Energies -3606.602044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0016 1.9104 6.1743 6.4631

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.0867 -285.7249 -250.1397 -0.0074 -0.0042 -36.1179

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