GENERAL INFO

Title: TS1_Na_PMDETA_TMP_H_bthp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473069
Program: Gaussian 16 ES64L-G16RevC.01
Author: McGinley, Ana
Formula: C26H47N4NaS
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: -1798.24258710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5696 7.8994 1.4026 8.4244

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.6398 -204.2082 -202.9533 -4.2679 2.5304 -3.7958

JOB |

Energies

Energy Value Units
SCF Done: -1798.24258710 Eh
Zero-point correction 0.704789 Eh
Thermal correction to Energy 0.741037 Eh
Thermal correction to Enthalpy 0.741981 Eh
Thermal correction to Gibbs Free Energy 0.639086 Eh
Sum of electronic and zero-point Energies -1797.537798 Eh
Sum of electronic and thermal Energies -1797.501550 Eh
Sum of electronic and thermal Enthalpies -1797.500606 Eh
Sum of electronic and thermal Free Energies -1797.603501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5696 7.8994 1.4026 8.4244

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.6398 -204.2082 -202.9533 -4.2679 2.5304 -3.7958

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