GENERAL INFO

Title: 000259525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18ClNS2
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: -2082.47553648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7486 3.7200 0.0910 4.6261

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2844 -164.4071 -164.2815 -4.6402 -12.2312 9.1437

JOB |

Energies

Energy Value Units
SCF Done: -2082.47552142 Eh
Zero-point correction 0.322146 Eh
Thermal correction to Energy 0.344847 Eh
Thermal correction to Enthalpy 0.345791 Eh
Thermal correction to Gibbs Free Energy 0.262524 Eh
Sum of electronic and zero-point Energies -2082.153376 Eh
Sum of electronic and thermal Energies -2082.130674 Eh
Sum of electronic and thermal Enthalpies -2082.129730 Eh
Sum of electronic and thermal Free Energies -2082.212998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6247 0.0995 -0.0591 4.6261

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6942 -163.4412 -158.7956 0.0434 -0.2181 -15.4214

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