GENERAL INFO

Title: /19 19_TMA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474312
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H15BN5O
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: -724.997784763 Eh

Spin

S^2

S**2 before annihilation = 0.7695

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6686 4.5772 0.1674 8.9323

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0277 -105.0584 -89.3043 7.5521 -0.7415 5.4797

JOB |

Energies

Energy Value Units
SCF Done: -724.997784763 Eh
Zero-point correction 0.249201 Eh
Thermal correction to Energy 0.265296 Eh
Thermal correction to Enthalpy 0.266240 Eh
Thermal correction to Gibbs Free Energy 0.202457 Eh
Sum of electronic and zero-point Energies -724.748584 Eh
Sum of electronic and thermal Energies -724.732489 Eh
Sum of electronic and thermal Enthalpies -724.731544 Eh
Sum of electronic and thermal Free Energies -724.795327 Eh

Spin

S^2

S**2 before annihilation = 0.7695

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6686 4.5772 0.1674 8.9323

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0277 -105.0584 -89.3043 7.5521 -0.7415 5.4797

JOB |

Energies

Energy Value Units
SCF Done: -725.794126437 Eh

Energy Value Units
HF -725.7941264 Eh

Spin

S^2

S**2 before annihilation = 0.7694

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6742 4.6311 0.1453 8.9644

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1488 -106.3247 -90.0081 7.7264 -0.7099 5.6924

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