GENERAL INFO

Title: 000168144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 19 Cl 1 N 3 O 2 S 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2134.76208269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3693 -3.8009 -0.9331 11.0833

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2105 -144.8062 -196.5006 -26.7300 -8.5422 6.1971

JOB |

Energies

Energy Value Units
SCF Done: -2134.76211974 Eh
Zero-point correction 0.380260 Eh
Thermal correction to Energy 0.408397 Eh
Thermal correction to Enthalpy 0.409341 Eh
Thermal correction to Gibbs Free Energy 0.318207 Eh
Sum of electronic and zero-point Energies -2134.381859 Eh
Sum of electronic and thermal Energies -2134.353723 Eh
Sum of electronic and thermal Enthalpies -2134.352779 Eh
Sum of electronic and thermal Free Energies -2134.443912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.2292 -3.9599 0.2738 12.8573

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5145 -143.3582 -197.7984 25.6037 -4.8004 0.6160

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