GENERAL INFO

Title: INT1noa
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19965
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

Frozen section

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2756.80628508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8999 -1.8262 5.0737 11.2732

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.0348 -358.3327 -314.9296 1.7898 -3.5234 -15.9467

JOB |

Energies

Energy Value Units
SCF Done: -2756.80628508 Eh
Zero-point correction 0.842100 Eh
Thermal correction to Energy 0.892052 Eh
Thermal correction to Enthalpy 0.892996 Eh
Thermal correction to Gibbs Free Energy 0.751984 Eh
Sum of electronic and zero-point Energies -2755.964185 Eh
Sum of electronic and thermal Energies -2755.914233 Eh
Sum of electronic and thermal Enthalpies -2755.913289 Eh
Sum of electronic and thermal Free Energies -2756.054301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8999 -1.8263 5.0737 11.2732

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.0351 -358.3327 -314.9296 1.7899 -3.5234 -15.9467

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