GENERAL INFO

Title: 000113128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 Cl 1 N 3 O 3 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: -1940.60066562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1252 4.4254 -1.2865 9.3412

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2722 -151.7892 -173.8540 -11.2809 14.4754 6.5554

JOB |

Energies

Energy Value Units
SCF Done: -1940.60065357 Eh
Zero-point correction 0.282336 Eh
Thermal correction to Energy 0.306449 Eh
Thermal correction to Enthalpy 0.307393 Eh
Thermal correction to Gibbs Free Energy 0.224922 Eh
Sum of electronic and zero-point Energies -1940.318318 Eh
Sum of electronic and thermal Energies -1940.294205 Eh
Sum of electronic and thermal Enthalpies -1940.293260 Eh
Sum of electronic and thermal Free Energies -1940.375732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0986 -4.4982 1.2006 9.3414

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8519 -151.4034 -173.6974 7.7234 -13.3916 7.4023

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