GENERAL INFO

Title: 000211677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125907
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18Cl2N2S2
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: -2406.86238449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7789 1.4383 2.9875 6.6626

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7620 -159.1482 -159.7618 0.7647 0.6907 -15.5842

JOB |

Energies

Energy Value Units
SCF Done: -2406.86221159 Eh
Zero-point correction 0.303206 Eh
Thermal correction to Energy 0.323856 Eh
Thermal correction to Enthalpy 0.324800 Eh
Thermal correction to Gibbs Free Energy 0.250303 Eh
Sum of electronic and zero-point Energies -2406.559006 Eh
Sum of electronic and thermal Energies -2406.538355 Eh
Sum of electronic and thermal Enthalpies -2406.537411 Eh
Sum of electronic and thermal Free Energies -2406.611908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4115 -4.3057 2.5285 6.6629

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9067 -168.2233 -149.2753 5.7170 -5.1081 11.3652

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