GENERAL INFO

Title: INT8
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19925
Program: Gaussian 09 EM64L-G09RevA.02
Author: Besora, Maria
Formula: C45H45N3O5S
Calculation type: Single point Structure
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2680.38929248 Eh
Zero-point correction 0.816468 Eh
Thermal correction to Energy 0.863024 Eh
Thermal correction to Enthalpy 0.863968 Eh
Thermal correction to Gibbs Free Energy 0.734807 Eh
Sum of electronic and zero-point Energies -2679.572824 Eh
Sum of electronic and thermal Energies -2679.526269 Eh
Sum of electronic and thermal Enthalpies -2679.525324 Eh
Sum of electronic and thermal Free Energies -2679.654486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1737 3.7471 0.5382 4.3652

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.1543 -316.5046 -324.1689 22.8139 -16.8865 -20.8844

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