GENERAL INFO

Title: 000211674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19ClN2S2
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: -1947.48766137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8765 1.7385 4.1226 6.6180

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7309 -150.6095 -141.9129 -0.3551 -6.3776 -13.7741

JOB |

Energies

Energy Value Units
SCF Done: -1947.48746587 Eh
Zero-point correction 0.312835 Eh
Thermal correction to Energy 0.332181 Eh
Thermal correction to Enthalpy 0.333125 Eh
Thermal correction to Gibbs Free Energy 0.262067 Eh
Sum of electronic and zero-point Energies -1947.174631 Eh
Sum of electronic and thermal Energies -1947.155285 Eh
Sum of electronic and thermal Enthalpies -1947.154340 Eh
Sum of electronic and thermal Free Energies -1947.225399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7296 -4.1529 3.5565 6.6185

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6408 -156.8806 -134.9054 2.7862 1.7663 11.1367

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