GENERAL INFO

Title: 000218101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129696
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H29ClN2O2S
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: -2010.18722279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8518 4.3507 2.2661 5.2434

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.5140 -185.7174 -187.2495 16.9012 8.2575 10.7264

JOB |

Energies

Energy Value Units
SCF Done: -2010.18721023 Eh
Zero-point correction 0.475786 Eh
Thermal correction to Energy 0.504203 Eh
Thermal correction to Enthalpy 0.505148 Eh
Thermal correction to Gibbs Free Energy 0.412941 Eh
Sum of electronic and zero-point Energies -2009.711425 Eh
Sum of electronic and thermal Energies -2009.683007 Eh
Sum of electronic and thermal Enthalpies -2009.682063 Eh
Sum of electronic and thermal Free Energies -2009.774269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8156 -4.3940 -2.2112 5.2434

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.9076 -184.2704 -187.6194 -16.5553 -7.9622 10.9394

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