GENERAL INFO

Title: INT5noa
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19953
Program: Gaussian 09 AM64L-G09RevB.01
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

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2680.39005809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6649 3.7362 3.0371 5.5032

Quadrupole moment

XX YY ZZ XY XZ YZ
-279.1371 -314.1600 -312.5228 -14.4922 13.1363 10.4553

JOB |

Energies

Energy Value Units
SCF Done: -2680.39005809 Eh
Zero-point correction 0.813416 Eh
Thermal correction to Energy 0.862539 Eh
Thermal correction to Enthalpy 0.863483 Eh
Thermal correction to Gibbs Free Energy 0.724235 Eh
Sum of electronic and zero-point Energies -2679.576642 Eh
Sum of electronic and thermal Energies -2679.527519 Eh
Sum of electronic and thermal Enthalpies -2679.526575 Eh
Sum of electronic and thermal Free Energies -2679.665823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6649 3.7362 3.0372 5.5032

Quadrupole moment

XX YY ZZ XY XZ YZ
-279.1366 -314.1599 -312.5226 -14.4924 13.1364 10.4553

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