GENERAL INFO

Title: Licat_Li_PMDETA_bthp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473066
Program: Gaussian 16 ES64L-G16RevC.01
Author: McGinley, Ana
Formula: C17H28LiN3S
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: -1234.42618352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9142 -0.4982 -0.6009 9.9449

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9656 -132.6826 -132.5863 -0.2613 -0.2774 1.5424

JOB |

Energies

Energy Value Units
SCF Done: -1234.42618352 Eh
Zero-point correction 0.437361 Eh
Thermal correction to Energy 0.460983 Eh
Thermal correction to Enthalpy 0.461927 Eh
Thermal correction to Gibbs Free Energy 0.382700 Eh
Sum of electronic and zero-point Energies -1233.988823 Eh
Sum of electronic and thermal Energies -1233.965201 Eh
Sum of electronic and thermal Enthalpies -1233.964256 Eh
Sum of electronic and thermal Free Energies -1234.043484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9142 -0.4982 -0.6009 9.9449

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9656 -132.6826 -132.5863 -0.2613 -0.2774 1.5424

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