GENERAL INFO

Title: 000215010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H23ClN2S2
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: -2102.08546112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3003 3.1852 -0.9405 4.0400

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0611 -183.2536 -158.1690 -8.2218 4.5994 9.4343

JOB |

Energies

Energy Value Units
SCF Done: -2102.08542745 Eh
Zero-point correction 0.373631 Eh
Thermal correction to Energy 0.400059 Eh
Thermal correction to Enthalpy 0.401003 Eh
Thermal correction to Gibbs Free Energy 0.307665 Eh
Sum of electronic and zero-point Energies -2101.711797 Eh
Sum of electronic and thermal Energies -2101.685368 Eh
Sum of electronic and thermal Enthalpies -2101.684424 Eh
Sum of electronic and thermal Free Energies -2101.777763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4921 -2.9392 -1.2116 4.0395

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9956 -183.9630 -159.7687 -6.7978 -3.5412 -11.9481

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