GENERAL INFO

Title: /7 7_2COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475496
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: -1159.71005697 Eh

Spin

S^2

S**2 before annihilation = 0.7588

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9933 5.7375 3.1148 7.6530

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4219 -106.7393 -123.9754 -16.8149 -3.9668 -2.7444

JOB |

Energies

Energy Value Units
SCF Done: -1159.71005697 Eh
Zero-point correction 0.277547 Eh
Thermal correction to Energy 0.300904 Eh
Thermal correction to Enthalpy 0.301849 Eh
Thermal correction to Gibbs Free Energy 0.220569 Eh
Sum of electronic and zero-point Energies -1159.432510 Eh
Sum of electronic and thermal Energies -1159.409153 Eh
Sum of electronic and thermal Enthalpies -1159.408208 Eh
Sum of electronic and thermal Free Energies -1159.489488 Eh

Spin

S^2

S**2 before annihilation = 0.7588

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9933 5.7375 3.1148 7.6530

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4219 -106.7393 -123.9754 -16.8149 -3.9668 -2.7444

JOB |

Energies

Energy Value Units
SCF Done: -1161.00542562 Eh

Energy Value Units
HF -1161.0054256 Eh

Spin

S^2

S**2 before annihilation = 0.7587

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0756 5.5969 3.1705 7.6150

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9103 -107.3734 -125.6137 -17.3983 -4.0752 -2.4757

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