GENERAL INFO

Title: /7 7_OMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475506
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H12BN4O3
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: -856.864000245 Eh

Spin

S^2

S**2 before annihilation = 0.7606

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.8528 -4.2990 -0.7992 11.7006

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0524 -87.4396 -101.3756 -11.5068 2.0552 1.3362

JOB |

Energies

Energy Value Units
SCF Done: -856.864000245 Eh
Zero-point correction 0.227586 Eh
Thermal correction to Energy 0.246289 Eh
Thermal correction to Enthalpy 0.247234 Eh
Thermal correction to Gibbs Free Energy 0.176210 Eh
Sum of electronic and zero-point Energies -856.636415 Eh
Sum of electronic and thermal Energies -856.617711 Eh
Sum of electronic and thermal Enthalpies -856.616767 Eh
Sum of electronic and thermal Free Energies -856.687791 Eh

Spin

S^2

S**2 before annihilation = 0.7606

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.8528 -4.2990 -0.7992 11.7006

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0524 -87.4396 -101.3756 -11.5068 2.0551 1.3362

JOB |

Energies

Energy Value Units
SCF Done: -857.816196731 Eh

Energy Value Units
HF -857.8161967 Eh

Spin

S^2

S**2 before annihilation = 0.7607

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.2580 -4.2120 -0.7890 12.0460

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0368 -88.1893 -102.1546 -10.9657 2.1221 1.4748

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