GENERAL INFO

Title: INT7
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19927
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: -2680.40031510 Eh
Zero-point correction 0.814470 Eh
Thermal correction to Energy 0.863136 Eh
Thermal correction to Enthalpy 0.864080 Eh
Thermal correction to Gibbs Free Energy 0.727955 Eh
Sum of electronic and zero-point Energies -2679.585845 Eh
Sum of electronic and thermal Energies -2679.537179 Eh
Sum of electronic and thermal Enthalpies -2679.536235 Eh
Sum of electronic and thermal Free Energies -2679.672360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7739 -1.1062 -2.0077 6.2123

Quadrupole moment

XX YY ZZ XY XZ YZ
-300.5293 -319.5453 -303.6137 7.3505 -6.4804 -8.9139

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