GENERAL INFO

Title: 000226454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16Cl2N4O2S
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: -2381.48538203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6120 4.8630 1.7826 5.8008

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3135 -168.7683 -183.4535 23.1118 21.6953 2.9037

JOB |

Energies

Energy Value Units
SCF Done: -2381.48539092 Eh
Zero-point correction 0.309859 Eh
Thermal correction to Energy 0.335891 Eh
Thermal correction to Enthalpy 0.336835 Eh
Thermal correction to Gibbs Free Energy 0.248845 Eh
Sum of electronic and zero-point Energies -2381.175532 Eh
Sum of electronic and thermal Energies -2381.149500 Eh
Sum of electronic and thermal Enthalpies -2381.148556 Eh
Sum of electronic and thermal Free Energies -2381.236546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4455 -1.2084 1.5915 5.8006

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.4471 -136.9432 -187.2736 2.0718 -11.5154 -12.4743

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