GENERAL INFO

Title: INT3noa
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19959
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: -2756.80792841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4045 4.8433 5.6634 9.8259

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.3597 -331.9671 -330.8503 -9.4231 0.4230 9.9469

JOB |

Energies

Energy Value Units
SCF Done: -2756.80792841 Eh
Zero-point correction 0.838933 Eh
Thermal correction to Energy 0.890624 Eh
Thermal correction to Enthalpy 0.891568 Eh
Thermal correction to Gibbs Free Energy 0.746496 Eh
Sum of electronic and zero-point Energies -2755.968996 Eh
Sum of electronic and thermal Energies -2755.917305 Eh
Sum of electronic and thermal Enthalpies -2755.916360 Eh
Sum of electronic and thermal Free Energies -2756.061432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4044 4.8433 5.6634 9.8259

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.3595 -331.9670 -330.8502 -9.4230 0.4231 9.9469

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