GENERAL INFO

Title: LiTS1_Li_PMDETA_TMP_H_bthp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473062
Program: Gaussian 16 ES64L-G16RevC.01
Author: McGinley, Ana
Formula: C26H47LiN4S
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: -1643.50001306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8378 -6.9435 1.3939 8.5766

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.1897 -199.1877 -199.1425 -4.3653 -3.0044 3.6625

JOB |

Energies

Energy Value Units
SCF Done: -1643.50001306 Eh
Zero-point correction 0.707754 Eh
Thermal correction to Energy 0.742917 Eh
Thermal correction to Enthalpy 0.743861 Eh
Thermal correction to Gibbs Free Energy 0.644208 Eh
Sum of electronic and zero-point Energies -1642.792259 Eh
Sum of electronic and thermal Energies -1642.757096 Eh
Sum of electronic and thermal Enthalpies -1642.756152 Eh
Sum of electronic and thermal Free Energies -1642.855805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8378 -6.9435 1.3939 8.5766

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.1897 -199.1877 -199.1425 -4.3653 -3.0044 3.6625

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