GENERAL INFO

Title: /OPTFREQ PRODUCT_3AA
Browse item: https://iochem.udg.edu:8443/browse/handle/100/690
Program: Gaussian 09 ES64L-G09RevE.01
Author: Artigas, Albert
Formula: C 20 H 25 N 1 O 4 S 1
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
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: -1531.07078434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4535 4.3774 2.1961 4.9184

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5687 -170.0414 -160.1049 24.2025 -2.2927 2.7084

JOB |

Energies

Energy Value Units
SCF Done: -1531.07078434 Eh
Zero-point correction 0.421834 Eh
Thermal correction to Energy 0.446827 Eh
Thermal correction to Enthalpy 0.447772 Eh
Thermal correction to Gibbs Free Energy 0.365428 Eh
Sum of electronic and zero-point Energies -1530.648950 Eh
Sum of electronic and thermal Energies -1530.623957 Eh
Sum of electronic and thermal Enthalpies -1530.623013 Eh
Sum of electronic and thermal Free Energies -1530.705357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4534 4.3774 2.1961 4.9184

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5687 -170.0415 -160.1049 24.2024 -2.2927 2.7084

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