GENERAL INFO

Title: INT4noa
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19956
Program: Gaussian 09 EM64L-G09RevA.02
Author: Besora, Maria
Formula: C45H45N3O5S
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2680.38656520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6812 1.6387 2.3165 7.2588

Quadrupole moment

XX YY ZZ XY XZ YZ
-280.1658 -306.2308 -322.4456 -17.4699 -6.9437 -5.4761

JOB |

Energies

Energy Value Units
SCF Done: -2680.38656520 Eh
Zero-point correction 0.813642 Eh
Thermal correction to Energy 0.862430 Eh
Thermal correction to Enthalpy 0.863374 Eh
Thermal correction to Gibbs Free Energy 0.726637 Eh
Sum of electronic and zero-point Energies -2679.572923 Eh
Sum of electronic and thermal Energies -2679.524135 Eh
Sum of electronic and thermal Enthalpies -2679.523191 Eh
Sum of electronic and thermal Free Energies -2679.659928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6812 1.6387 2.3165 7.2588

Quadrupole moment

XX YY ZZ XY XZ YZ
-280.1653 -306.2305 -322.4452 -17.4701 -6.9436 -5.4760

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