GENERAL INFO

Title: 000065968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 23 Cl 1 N 6 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: -2339.50967048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5279 1.6640 0.9006 5.8428

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.2939 -204.8545 -218.8463 -19.6178 -11.0659 -0.9725

JOB |

Energies

Energy Value Units
SCF Done: -2339.50966270 Eh
Zero-point correction 0.445734 Eh
Thermal correction to Energy 0.477673 Eh
Thermal correction to Enthalpy 0.478617 Eh
Thermal correction to Gibbs Free Energy 0.379770 Eh
Sum of electronic and zero-point Energies -2339.063929 Eh
Sum of electronic and thermal Energies -2339.031990 Eh
Sum of electronic and thermal Enthalpies -2339.031046 Eh
Sum of electronic and thermal Free Energies -2339.129893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4940 1.6959 -1.0375 5.8426

Quadrupole moment

XX YY ZZ XY XZ YZ
-273.6092 -204.7784 -219.4065 19.6164 -12.1013 1.7242

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