GENERAL INFO

Title: 000227840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H29ClN2S
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: -1897.97895106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0908 -2.6808 -0.7451 2.7840

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.6999 -187.3724 -173.4105 4.1853 0.7121 8.7969

JOB |

Energies

Energy Value Units
SCF Done: -1897.97868770 Eh
Zero-point correction 0.475894 Eh
Thermal correction to Energy 0.501414 Eh
Thermal correction to Enthalpy 0.502358 Eh
Thermal correction to Gibbs Free Energy 0.417978 Eh
Sum of electronic and zero-point Energies -1897.502793 Eh
Sum of electronic and thermal Energies -1897.477274 Eh
Sum of electronic and thermal Enthalpies -1897.476330 Eh
Sum of electronic and thermal Free Energies -1897.560709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4466 -2.6479 -0.7332 2.7836

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.8074 -185.5680 -173.2664 4.9383 -0.4284 9.3533

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