GENERAL INFO

Title: TS1noa
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19967
Program: Gaussian 09 EM64L-G09RevA.02
Author: Besora, Maria
Formula: C45H47N3O6S
Calculation type: Single point TS
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: -2756.80455806 Eh
Zero-point correction 0.837591 Eh
Thermal correction to Energy 0.887387 Eh
Thermal correction to Enthalpy 0.888331 Eh
Thermal correction to Gibbs Free Energy 0.748206 Eh
Sum of electronic and zero-point Energies -2755.966967 Eh
Sum of electronic and thermal Energies -2755.917171 Eh
Sum of electronic and thermal Enthalpies -2755.916227 Eh
Sum of electronic and thermal Free Energies -2756.056352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9518 3.9796 4.7901 10.1002

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.9130 -333.9141 -318.3790 -10.5764 7.0457 12.1529

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