GENERAL INFO

Title: /26 26_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474461
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C5H6BN4
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: -437.530370631 Eh

Spin

S^2

S**2 before annihilation = 0.7611

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1697 0.0001 0.0007 7.1697

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1915 -54.2478 -59.9560 0.0008 -0.0030 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -437.530370631 Eh
Zero-point correction 0.121947 Eh
Thermal correction to Energy 0.129712 Eh
Thermal correction to Enthalpy 0.130656 Eh
Thermal correction to Gibbs Free Energy 0.087680 Eh
Sum of electronic and zero-point Energies -437.408424 Eh
Sum of electronic and thermal Energies -437.400659 Eh
Sum of electronic and thermal Enthalpies -437.399715 Eh
Sum of electronic and thermal Free Energies -437.442691 Eh

Spin

S^2

S**2 before annihilation = 0.7611

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1697 0.0001 0.0007 7.1697

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1915 -54.2478 -59.9560 0.0008 -0.0030 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -438.007041252 Eh

Energy Value Units
HF -438.0070413 Eh

Spin

S^2

S**2 before annihilation = 0.7611

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1400 0.0001 0.0006 7.1400

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6541 -55.1413 -60.6393 0.0009 -0.0032 -0.0000

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