GENERAL INFO

Title: 000128604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 22 N 2 O 3 S 1
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: -1659.27204701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6869 0.5421 -3.5471 5.9028

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.0180 -160.0412 -188.9865 -18.1794 5.4873 -1.8463

JOB |

Energies

Energy Value Units
SCF Done: -1659.27212356 Eh
Zero-point correction 0.405853 Eh
Thermal correction to Energy 0.432206 Eh
Thermal correction to Enthalpy 0.433151 Eh
Thermal correction to Gibbs Free Energy 0.347080 Eh
Sum of electronic and zero-point Energies -1658.866270 Eh
Sum of electronic and thermal Energies -1658.839917 Eh
Sum of electronic and thermal Enthalpies -1658.838973 Eh
Sum of electronic and thermal Free Energies -1658.925044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4610 0.9374 3.7508 5.9032

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9011 -158.1847 -188.9953 17.1518 4.2051 1.4184

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