GENERAL INFO

Title: LiTS3_Li_PMDETA_bthp_NBN_H_bthp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473064
Program: Gaussian 16 ES64L-G16RevC.01
Author: McGinley, Ana
Formula: C38H61BLiN5S2
Calculation type: Geometry optimization TS
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: -2586.92035668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7899 6.0791 8.6530 13.1345

Quadrupole moment

XX YY ZZ XY XZ YZ
-291.7169 -300.8654 -286.9057 5.0771 4.4976 -0.4820

JOB |

Energies

Energy Value Units
SCF Done: -2586.92035668 Eh
Zero-point correction 0.949816 Eh
Thermal correction to Energy 0.999536 Eh
Thermal correction to Enthalpy 1.000480 Eh
Thermal correction to Gibbs Free Energy 0.870412 Eh
Sum of electronic and zero-point Energies -2585.970541 Eh
Sum of electronic and thermal Energies -2585.920821 Eh
Sum of electronic and thermal Enthalpies -2585.919877 Eh
Sum of electronic and thermal Free Energies -2586.049945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7899 6.0791 8.6530 13.1344

Quadrupole moment

XX YY ZZ XY XZ YZ
-291.7169 -300.8655 -286.9057 5.0771 4.4976 -0.4820

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