GENERAL INFO

Title: TS2noa
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19961
Program: Gaussian 09 EM64L-G09RevA.02
Author: Besora, Maria
Formula: C45H47N3O6S
Calculation type: Geometry optimization TS
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: -2756.80206454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6050 4.2869 4.3616 7.6556

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.3036 -336.9515 -324.3823 -7.0005 2.6704 8.2535

JOB |

Energies

Energy Value Units
SCF Done: -2756.80206454 Eh
Zero-point correction 0.836828 Eh
Thermal correction to Energy 0.886969 Eh
Thermal correction to Enthalpy 0.887913 Eh
Thermal correction to Gibbs Free Energy 0.747045 Eh
Sum of electronic and zero-point Energies -2755.965237 Eh
Sum of electronic and thermal Energies -2755.915095 Eh
Sum of electronic and thermal Enthalpies -2755.914151 Eh
Sum of electronic and thermal Free Energies -2756.055019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6050 4.2869 4.3617 7.6556

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.3031 -336.9512 -324.3820 -7.0005 2.6704 8.2535

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