GENERAL INFO

Title: 000063905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 23 Cl 1 N 4 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2230.20104378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5336 -0.7435 -0.1687 2.6458

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.8730 -201.3608 -226.7925 -4.8311 -16.0429 17.8526

JOB |

Energies

Energy Value Units
SCF Done: -2230.20090677 Eh
Zero-point correction 0.436574 Eh
Thermal correction to Energy 0.466660 Eh
Thermal correction to Enthalpy 0.467604 Eh
Thermal correction to Gibbs Free Energy 0.367829 Eh
Sum of electronic and zero-point Energies -2229.764332 Eh
Sum of electronic and thermal Energies -2229.734247 Eh
Sum of electronic and thermal Enthalpies -2229.733303 Eh
Sum of electronic and thermal Free Energies -2229.833078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0455 1.0749 -1.2886 2.6457

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.7346 -216.3880 -206.1052 3.8786 12.0703 -20.5359

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