GENERAL INFO

Title: cat4_TS4antireA
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/20007
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: -2766.59152775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3356 2.0523 2.1323 6.9928

Quadrupole moment

XX YY ZZ XY XZ YZ
-324.1137 -315.9293 -324.3553 -4.3930 -5.8846 7.1448

JOB |

Energies

Energy Value Units
SCF Done: -2766.59152775 Eh
Zero-point correction 0.738249 Eh
Thermal correction to Energy 0.783964 Eh
Thermal correction to Enthalpy 0.784908 Eh
Thermal correction to Gibbs Free Energy 0.659205 Eh
Sum of electronic and zero-point Energies -2765.853279 Eh
Sum of electronic and thermal Energies -2765.807563 Eh
Sum of electronic and thermal Enthalpies -2765.806619 Eh
Sum of electronic and thermal Free Energies -2765.932323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3356 2.0523 2.1324 6.9928

Quadrupole moment

XX YY ZZ XY XZ YZ
-324.1136 -315.9292 -324.3552 -4.3930 -5.8847 7.1448

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