GENERAL INFO

Title: /36 36_TMA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474700
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C15H24BN2S
Calculation type: Geometry optimization TS
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1117.64007462 Eh

Spin

S^2

S**2 before annihilation = 0.7663

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4798 -3.5807 -4.6281 6.0358

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1393 -119.6090 -131.3537 2.7993 6.2028 -5.6578

JOB |

Energies

Energy Value Units
SCF Done: -1117.64007462 Eh
Zero-point correction 0.361762 Eh
Thermal correction to Energy 0.382733 Eh
Thermal correction to Enthalpy 0.383677 Eh
Thermal correction to Gibbs Free Energy 0.310460 Eh
Sum of electronic and zero-point Energies -1117.278312 Eh
Sum of electronic and thermal Energies -1117.257341 Eh
Sum of electronic and thermal Enthalpies -1117.256397 Eh
Sum of electronic and thermal Free Energies -1117.329614 Eh

Spin

S^2

S**2 before annihilation = 0.7663

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4798 -3.5807 -4.6281 6.0358

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1393 -119.6090 -131.3537 2.7993 6.2028 -5.6577

JOB |

Energies

Energy Value Units
SCF Done: -1118.54849056 Eh

Energy Value Units
HF -1118.5484906 Eh

Spin

S^2

S**2 before annihilation = 0.7660

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6052 -3.5718 -4.4977 5.9636

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8232 -120.7277 -131.7118 2.8044 6.2310 -5.5462

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