GENERAL INFO

Title: cat4_TS4synsiA
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/20003
Program: Gaussian 09 EM64L-G09RevA.02
Author: Besora, Maria
Formula: C42H40N4O7S
Calculation type: Geometry optimization TS
Method(s): RB97D
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: -2766.58375490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9923 3.1815 0.3919 7.6920

Quadrupole moment

XX YY ZZ XY XZ YZ
-330.0775 -318.6524 -316.6805 -12.5676 0.7873 18.0288

JOB |

Energies

Energy Value Units
SCF Done: -2766.58375490 Eh
Zero-point correction 0.738088 Eh
Thermal correction to Energy 0.783500 Eh
Thermal correction to Enthalpy 0.784444 Eh
Thermal correction to Gibbs Free Energy 0.659861 Eh
Sum of electronic and zero-point Energies -2765.845667 Eh
Sum of electronic and thermal Energies -2765.800255 Eh
Sum of electronic and thermal Enthalpies -2765.799311 Eh
Sum of electronic and thermal Free Energies -2765.923893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9923 3.1815 0.3919 7.6920

Quadrupole moment

XX YY ZZ XY XZ YZ
-330.0772 -318.6522 -316.6802 -12.5676 0.7871 18.0288

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