GENERAL INFO

Title: /45 45_COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474914
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H14BN4O2
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: -782.979562661 Eh

Spin

S^2

S**2 before annihilation = 0.7576

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7661 -2.3811 1.3530 8.2349

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2873 -92.3970 -96.3769 -3.3857 -6.5678 -3.6014

JOB |

Energies

Energy Value Units
SCF Done: -782.979562661 Eh
Zero-point correction 0.249072 Eh
Thermal correction to Energy 0.265128 Eh
Thermal correction to Enthalpy 0.266072 Eh
Thermal correction to Gibbs Free Energy 0.203187 Eh
Sum of electronic and zero-point Energies -782.730490 Eh
Sum of electronic and thermal Energies -782.714435 Eh
Sum of electronic and thermal Enthalpies -782.713491 Eh
Sum of electronic and thermal Free Energies -782.776375 Eh

Spin

S^2

S**2 before annihilation = 0.7576

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7661 -2.3811 1.3530 8.2349

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2873 -92.3970 -96.3769 -3.3857 -6.5678 -3.6014

JOB |

Energies

Energy Value Units
SCF Done: -783.838897799 Eh

Energy Value Units
HF -783.8388978 Eh

Spin

S^2

S**2 before annihilation = 0.7575

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7904 -2.2449 1.3445 8.2181

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4077 -92.7125 -97.0691 -3.9416 -6.7687 -3.3095

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