GENERAL INFO

Title: /5 5_2COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475008
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H12BN6O4
Calculation type: Geometry optimization Minimum
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: -1117.53008009 Eh

Spin

S^2

S**2 before annihilation = 0.7588

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9193 5.3750 5.1871 10.8863

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4060 -112.0652 -129.3836 -6.8835 -1.0795 2.8084

JOB |

Energies

Energy Value Units
SCF Done: -1117.53008009 Eh
Zero-point correction 0.253142 Eh
Thermal correction to Energy 0.276035 Eh
Thermal correction to Enthalpy 0.276980 Eh
Thermal correction to Gibbs Free Energy 0.197446 Eh
Sum of electronic and zero-point Energies -1117.276938 Eh
Sum of electronic and thermal Energies -1117.254045 Eh
Sum of electronic and thermal Enthalpies -1117.253101 Eh
Sum of electronic and thermal Free Energies -1117.332634 Eh

Spin

S^2

S**2 before annihilation = 0.7588

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9193 5.3750 5.1871 10.8863

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4060 -112.0652 -129.3836 -6.8835 -1.0796 2.8084

JOB |

Energies

Energy Value Units
SCF Done: -1118.77451847 Eh

Energy Value Units
HF -1118.7745185 Eh

Spin

S^2

S**2 before annihilation = 0.7585

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0022 5.2397 5.1566 10.8664

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8701 -112.9494 -130.7483 -6.8787 -1.4943 2.9825

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