GENERAL INFO

Title: /1 1_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474067
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H5BN5O
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD UPBE1PBE UM062X - Grimme-D3(BJ)
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: -757.075263289 Eh

Spin

S^2

S**2 before annihilation = 0.7785

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.4690 -0.0001 -0.0000 15.4690

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3673 -117.2004 -93.6237 0.0007 -0.0012 -0.0030

JOB |

Energies

Energy Value Units
SCF Done: -757.075263289 Eh
Zero-point correction 0.146680 Eh
Thermal correction to Energy 0.160125 Eh
Thermal correction to Enthalpy 0.161069 Eh
Thermal correction to Gibbs Free Energy 0.104601 Eh
Sum of electronic and zero-point Energies -756.928583 Eh
Sum of electronic and thermal Energies -756.915138 Eh
Sum of electronic and thermal Enthalpies -756.914194 Eh
Sum of electronic and thermal Free Energies -756.970663 Eh

Spin

S^2

S**2 before annihilation = 0.7785

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.4690 -0.0001 -0.0000 15.4690

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3673 -117.2004 -93.6237 0.0007 -0.0012 -0.0030

JOB |

Energies

Energy Value Units
SCF Done: -757.903497434 Eh

Energy Value Units
HF -757.9034974 Eh

Spin

S^2

S**2 before annihilation = 0.7764

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.8267 -0.0000 -0.0000 15.8267

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0387 -118.6763 -94.0434 0.0008 -0.0013 -0.0031

JOB |

Energies

Energy Value Units
SCF Done: -757.325522659 Eh

Energy Value Units
HF -757.3255227 Eh

Spin

S^2

S**2 before annihilation = 0.7740

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.2778 -0.0001 0.0000 15.2778

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3314 -118.2171 -94.1774 0.0007 -0.0012 -0.0031

JOB |

Energies

Energy Value Units
SCF Done: -757.898659960 Eh

Energy Value Units
HF -757.89866 Eh

Spin

S^2

S**2 before annihilation = 0.7729

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.6991 -0.0000 -0.0000 15.6991

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9487 -118.6017 -94.9365 0.0007 -0.0013 -0.0031

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