GENERAL INFO

Title: 000217021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H30N2O2S
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: -1588.89409587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8171 2.4350 -0.7367 3.1263

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4949 -176.0962 -178.8461 -17.0173 11.0698 4.4735

JOB |

Energies

Energy Value Units
SCF Done: -1588.89410193 Eh
Zero-point correction 0.490020 Eh
Thermal correction to Energy 0.518064 Eh
Thermal correction to Enthalpy 0.519008 Eh
Thermal correction to Gibbs Free Energy 0.429374 Eh
Sum of electronic and zero-point Energies -1588.404082 Eh
Sum of electronic and thermal Energies -1588.376038 Eh
Sum of electronic and thermal Enthalpies -1588.375094 Eh
Sum of electronic and thermal Free Energies -1588.464728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9142 -1.5096 -1.9579 3.1267

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0872 -172.8336 -180.8225 -7.9490 -18.9774 0.3677

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