GENERAL INFO

Title: 000124437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 27 N 1 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: -1759.79906195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9287 0.9798 -3.0571 4.3454

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.8413 -202.8722 -196.5504 -4.4267 8.5261 9.4235

JOB |

Energies

Energy Value Units
SCF Done: -1759.79902786 Eh
Zero-point correction 0.477006 Eh
Thermal correction to Energy 0.507833 Eh
Thermal correction to Enthalpy 0.508777 Eh
Thermal correction to Gibbs Free Energy 0.405513 Eh
Sum of electronic and zero-point Energies -1759.322021 Eh
Sum of electronic and thermal Energies -1759.291195 Eh
Sum of electronic and thermal Enthalpies -1759.290250 Eh
Sum of electronic and thermal Free Energies -1759.393515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8412 -1.5384 2.9052 4.3450

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.9675 -205.0198 -193.9288 2.9082 -6.5429 8.0751

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