GENERAL INFO

Title: 000268812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H29Cl2NS2
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: -2625.11914879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3586 4.3823 -1.5918 4.8564

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.5396 -198.9908 -190.1354 -6.6266 0.3021 -7.9093

JOB |

Energies

Energy Value Units
SCF Done: -2625.11883456 Eh
Zero-point correction 0.453284 Eh
Thermal correction to Energy 0.482700 Eh
Thermal correction to Enthalpy 0.483644 Eh
Thermal correction to Gibbs Free Energy 0.389700 Eh
Sum of electronic and zero-point Energies -2624.665551 Eh
Sum of electronic and thermal Energies -2624.636135 Eh
Sum of electronic and thermal Enthalpies -2624.635191 Eh
Sum of electronic and thermal Free Energies -2624.729135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0532 4.8141 0.6332 4.8559

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.6590 -193.4460 -192.9494 2.7465 -2.0205 9.1848

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