GENERAL INFO

Title: 000165082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104011
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 23 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1735.59820886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.5477 -1.1019 6.2223 14.9490

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.0594 -158.0265 -197.0611 -23.1875 21.0084 7.9002

JOB |

Energies

Energy Value Units
SCF Done: -1735.59821194 Eh
Zero-point correction 0.426756 Eh
Thermal correction to Energy 0.455072 Eh
Thermal correction to Enthalpy 0.456016 Eh
Thermal correction to Gibbs Free Energy 0.366736 Eh
Sum of electronic and zero-point Energies -1735.171456 Eh
Sum of electronic and thermal Energies -1735.143140 Eh
Sum of electronic and thermal Enthalpies -1735.142196 Eh
Sum of electronic and thermal Free Energies -1735.231476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.7331 1.6654 6.1529 15.1403

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.6937 -158.3764 -194.8792 -21.9371 -23.9873 -7.6195

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