GENERAL INFO

Title: 000278672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H24N2O5S
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: -1886.76858379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8792 -1.2347 0.6935 7.0234

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.8138 -185.1177 -209.6454 16.8361 8.7764 -3.8718

JOB |

Energies

Energy Value Units
SCF Done: -1886.76860659 Eh
Zero-point correction 0.447207 Eh
Thermal correction to Energy 0.476827 Eh
Thermal correction to Enthalpy 0.477771 Eh
Thermal correction to Gibbs Free Energy 0.385375 Eh
Sum of electronic and zero-point Energies -1886.321400 Eh
Sum of electronic and thermal Energies -1886.291780 Eh
Sum of electronic and thermal Enthalpies -1886.290835 Eh
Sum of electronic and thermal Free Energies -1886.383231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9096 -1.0157 -0.7460 7.0236

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.1653 -186.4723 -210.0047 -17.8379 9.1597 3.7607

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