GENERAL INFO

Title: catalyst_H2O
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19949
Program: Gaussian 09 EM64L-G09RevA.02
Author: Besora, Maria
Formula: C32H29N3O3S
Calculation type: Geometry optimization Minimum
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: -2024.97317164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0554 -1.5134 5.4133 5.7191

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.9922 -224.6046 -243.8643 20.4276 9.2164 -5.0407

JOB |

Energies

Energy Value Units
SCF Done: -2024.97317164 Eh
Zero-point correction 0.549512 Eh
Thermal correction to Energy 0.582683 Eh
Thermal correction to Enthalpy 0.583627 Eh
Thermal correction to Gibbs Free Energy 0.480518 Eh
Sum of electronic and zero-point Energies -2024.423660 Eh
Sum of electronic and thermal Energies -2024.390489 Eh
Sum of electronic and thermal Enthalpies -2024.389544 Eh
Sum of electronic and thermal Free Energies -2024.492654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0554 -1.5134 5.4133 5.7191

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.9923 -224.6047 -243.8643 20.4276 9.2164 -5.0407

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