GENERAL INFO

Title: prod_bthp_NBNH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473080
Program: Gaussian 16 ES64L-G16RevC.01
Author: McGinley, Ana
Formula: C21H33BN2S
Calculation type: Geometry optimization Minimum
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: -1352.49775688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9934 -1.2995 -0.4704 1.7020

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4727 -154.6562 -158.8705 -1.7394 1.7797 3.0060

JOB |

Energies

Energy Value Units
SCF Done: -1352.49775688 Eh
Zero-point correction 0.515698 Eh
Thermal correction to Energy 0.541161 Eh
Thermal correction to Enthalpy 0.542105 Eh
Thermal correction to Gibbs Free Energy 0.461881 Eh
Sum of electronic and zero-point Energies -1351.982059 Eh
Sum of electronic and thermal Energies -1351.956596 Eh
Sum of electronic and thermal Enthalpies -1351.955652 Eh
Sum of electronic and thermal Free Energies -1352.035876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9934 -1.2995 -0.4704 1.7020

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4727 -154.6562 -158.8706 -1.7394 1.7796 3.0060

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