GENERAL INFO

Title: LiTS2_Li_PMDETA_bthph_NBN
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473063
Program: Gaussian 16 ES64L-G16RevC.01
Author: McGinley, Ana
Formula: C30H55BLiN5S
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: -1880.36268544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3435 1.8109 -3.0522 4.8759

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.1579 -238.5760 -229.7234 -8.0671 -5.6760 7.1875

JOB |

Energies

Energy Value Units
SCF Done: -1880.36268544 Eh
Zero-point correction 0.834878 Eh
Thermal correction to Energy 0.877331 Eh
Thermal correction to Enthalpy 0.878275 Eh
Thermal correction to Gibbs Free Energy 0.761997 Eh
Sum of electronic and zero-point Energies -1879.527807 Eh
Sum of electronic and thermal Energies -1879.485355 Eh
Sum of electronic and thermal Enthalpies -1879.484411 Eh
Sum of electronic and thermal Free Energies -1879.600688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3435 1.8109 -3.0522 4.8759

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.1579 -238.5760 -229.7234 -8.0671 -5.6760 7.1875

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