GENERAL INFO

Title: /5 5_COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475011
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H10BN6O2
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: -927.966693797 Eh

Spin

S^2

S**2 before annihilation = 0.7612

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.7626 2.8062 -1.8634 15.1420

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3228 -127.5225 -118.8234 -1.4398 5.2503 -3.6259

JOB |

Energies

Energy Value Units
SCF Done: -927.966693797 Eh
Zero-point correction 0.217203 Eh
Thermal correction to Energy 0.237057 Eh
Thermal correction to Enthalpy 0.238001 Eh
Thermal correction to Gibbs Free Energy 0.163573 Eh
Sum of electronic and zero-point Energies -927.749491 Eh
Sum of electronic and thermal Energies -927.729637 Eh
Sum of electronic and thermal Enthalpies -927.728692 Eh
Sum of electronic and thermal Free Energies -927.803121 Eh

Spin

S^2

S**2 before annihilation = 0.7612

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.7626 2.8062 -1.8634 15.1420

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3229 -127.5225 -118.8234 -1.4398 5.2504 -3.6259

JOB |

Energies

Energy Value Units
SCF Done: -928.995530036 Eh

Energy Value Units
HF -928.99553 Eh

Spin

S^2

S**2 before annihilation = 0.7614

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.1471 2.7796 -1.9243 15.5198

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2983 -129.0303 -120.3104 -1.3896 5.4694 -3.8430

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