GENERAL INFO

Title: INT2noa
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19963
Program: Gaussian 09 EM64L-G09RevA.02
Author: Besora, Maria
Formula: C45H47N3O6S
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: -2756.83655114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1861 2.9325 5.6644 6.4878

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.6374 -333.2806 -330.8247 8.7155 0.0915 17.7049

JOB |

Energies

Energy Value Units
SCF Done: -2756.83655114 Eh
Zero-point correction 0.841235 Eh
Thermal correction to Energy 0.891940 Eh
Thermal correction to Enthalpy 0.892884 Eh
Thermal correction to Gibbs Free Energy 0.750068 Eh
Sum of electronic and zero-point Energies -2755.995316 Eh
Sum of electronic and thermal Energies -2755.944611 Eh
Sum of electronic and thermal Enthalpies -2755.943667 Eh
Sum of electronic and thermal Free Energies -2756.086483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1861 2.9325 5.6644 6.4878

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.6370 -333.2803 -330.8244 8.7155 0.0916 17.7049

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