GENERAL INFO

Title: TS4synsiA
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19969
Program: Gaussian 09 EM64L-G09RevA.02
Author: Besora, Maria
Formula: C45H45N3O5S
Calculation type: Single point TS
Method(s): RB97D
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: -2678.81640798 Eh
Zero-point correction 0.795769 Eh
Thermal correction to Energy 0.842699 Eh
Thermal correction to Enthalpy 0.843643 Eh
Thermal correction to Gibbs Free Energy 0.716720 Eh
Sum of electronic and zero-point Energies -2678.020639 Eh
Sum of electronic and thermal Energies -2677.973709 Eh
Sum of electronic and thermal Enthalpies -2677.972765 Eh
Sum of electronic and thermal Free Energies -2678.099688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3707 -4.1853 -3.0988 5.2208

Quadrupole moment

XX YY ZZ XY XZ YZ
-297.0917 -317.6300 -325.8409 23.5117 -26.3056 -15.9233

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