GENERAL INFO

Title: 000163163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 18 Cl 2 N 4 O 7 S 2
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: -3346.28996995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.9643 1.2830 0.4184 11.0471

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.4114 -237.9329 -250.1561 -53.7450 -0.8111 1.5442

JOB |

Energies

Energy Value Units
SCF Done: -3346.28984790 Eh
Zero-point correction 0.371835 Eh
Thermal correction to Energy 0.409746 Eh
Thermal correction to Enthalpy 0.410690 Eh
Thermal correction to Gibbs Free Energy 0.290911 Eh
Sum of electronic and zero-point Energies -3345.918012 Eh
Sum of electronic and thermal Energies -3345.880102 Eh
Sum of electronic and thermal Enthalpies -3345.879158 Eh
Sum of electronic and thermal Free Energies -3345.998937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.9589 1.3658 0.2708 11.0470

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.9728 -237.9721 -250.5543 -52.3052 12.0581 -0.7441

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