GENERAL INFO

Title: 000220526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8Cl2N2OS2
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: -2437.98585915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9036 -0.7053 0.0766 1.1488

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.9440 -156.5563 -140.7334 -6.5418 7.6865 3.4715

JOB |

Energies

Energy Value Units
SCF Done: -2437.98585229 Eh
Zero-point correction 0.185924 Eh
Thermal correction to Energy 0.205123 Eh
Thermal correction to Enthalpy 0.206067 Eh
Thermal correction to Gibbs Free Energy 0.133592 Eh
Sum of electronic and zero-point Energies -2437.799928 Eh
Sum of electronic and thermal Energies -2437.780730 Eh
Sum of electronic and thermal Enthalpies -2437.779786 Eh
Sum of electronic and thermal Free Energies -2437.852260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9311 -0.6469 0.1856 1.1489

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.6588 -155.9295 -140.6542 8.4269 4.7344 3.1403

Report data Creative Commons License
This HTML file Creative Commons License