GENERAL INFO

Title: cat_Na_PMDETA_bthp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473078
Program: Gaussian 16 ES64L-G16RevC.01
Author: McGinley, Ana
Formula: C17H28N3NaS
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
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: -1389.14747208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.1424 -2.0600 -0.7459 11.3557

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4197 -136.2126 -139.2273 4.3966 5.9631 -3.4016

JOB |

Energies

Energy Value Units
SCF Done: -1389.14747208 Eh
Zero-point correction 0.434681 Eh
Thermal correction to Energy 0.459540 Eh
Thermal correction to Enthalpy 0.460484 Eh
Thermal correction to Gibbs Free Energy 0.376342 Eh
Sum of electronic and zero-point Energies -1388.712791 Eh
Sum of electronic and thermal Energies -1388.687932 Eh
Sum of electronic and thermal Enthalpies -1388.686988 Eh
Sum of electronic and thermal Free Energies -1388.771130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.1424 -2.0599 -0.7459 11.3558

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4197 -136.2126 -139.2273 4.3966 5.9631 -3.4016

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