GENERAL INFO

Title: /7 7_2COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475497
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H14BN4O6
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: -1159.60513420 Eh

Spin

S^2

S**2 before annihilation = 0.7629

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9325 7.8114 -3.1426 9.7583

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0265 -105.8614 -129.7495 -2.4717 3.6798 1.9345

JOB |

Energies

Energy Value Units
SCF Done: -1159.60513420 Eh
Zero-point correction 0.274076 Eh
Thermal correction to Energy 0.297356 Eh
Thermal correction to Enthalpy 0.298301 Eh
Thermal correction to Gibbs Free Energy 0.218073 Eh
Sum of electronic and zero-point Energies -1159.331059 Eh
Sum of electronic and thermal Energies -1159.307778 Eh
Sum of electronic and thermal Enthalpies -1159.306834 Eh
Sum of electronic and thermal Free Energies -1159.387061 Eh

Spin

S^2

S**2 before annihilation = 0.7629

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9325 7.8114 -3.1426 9.7583

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0265 -105.8614 -129.7495 -2.4717 3.6798 1.9345

JOB |

Energies

Energy Value Units
SCF Done: -1160.90127701 Eh

Energy Value Units
HF -1160.901277 Eh

Spin

S^2

S**2 before annihilation = 0.7628

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1230 7.7079 -3.1461 9.7752

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2858 -107.4140 -131.2343 -2.7713 4.0821 1.4580

Report data Creative Commons License
This HTML file Creative Commons License