GENERAL INFO

Title: /2 2_2COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474322
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H13BN5O4
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: -1139.54970983 Eh

Spin

S^2

S**2 before annihilation = 0.7645

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9491 -2.1671 -1.8596 10.3508

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7766 -127.4949 -133.0988 -21.3855 6.6367 11.9021

JOB |

Energies

Energy Value Units
SCF Done: -1139.54970983 Eh
Zero-point correction 0.267423 Eh
Thermal correction to Energy 0.290333 Eh
Thermal correction to Enthalpy 0.291277 Eh
Thermal correction to Gibbs Free Energy 0.211698 Eh
Sum of electronic and zero-point Energies -1139.282287 Eh
Sum of electronic and thermal Energies -1139.259377 Eh
Sum of electronic and thermal Enthalpies -1139.258432 Eh
Sum of electronic and thermal Free Energies -1139.338012 Eh

Spin

S^2

S**2 before annihilation = 0.7645

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9491 -2.1671 -1.8596 10.3508

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7766 -127.4949 -133.0989 -21.3855 6.6367 11.9022

JOB |

Energies

Energy Value Units
SCF Done: -1140.81476504 Eh

Energy Value Units
HF -1140.814765 Eh

Spin

S^2

S**2 before annihilation = 0.7647

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0539 -2.0549 -1.7197 10.4048

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1800 -128.4649 -134.0230 -21.6503 6.5026 12.6218

Report data Creative Commons License
This HTML file Creative Commons License