GENERAL INFO

Title: /85 85_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475834
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C5H8BN4
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: -438.764225090 Eh

Spin

S^2

S**2 before annihilation = 0.7557

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2992 -0.0001 0.0000 1.2992

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3518 -43.6751 -62.6854 0.0001 -0.0000 2.1694

JOB |

Energies

Energy Value Units
SCF Done: -438.764225090 Eh
Zero-point correction 0.144113 Eh
Thermal correction to Energy 0.153156 Eh
Thermal correction to Enthalpy 0.154100 Eh
Thermal correction to Gibbs Free Energy 0.109279 Eh
Sum of electronic and zero-point Energies -438.620112 Eh
Sum of electronic and thermal Energies -438.611069 Eh
Sum of electronic and thermal Enthalpies -438.610125 Eh
Sum of electronic and thermal Free Energies -438.654946 Eh

Spin

S^2

S**2 before annihilation = 0.7557

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2992 -0.0001 0.0000 1.2992

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3518 -43.6751 -62.6854 0.0001 -0.0000 2.1694

JOB |

Energies

Energy Value Units
SCF Done: -439.242472842 Eh

Energy Value Units
HF -439.2424728 Eh

Spin

S^2

S**2 before annihilation = 0.7560

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3697 -0.0001 0.0000 1.3697

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0940 -44.2518 -63.6502 0.0001 -0.0000 2.1643

Report data Creative Commons License
This HTML file Creative Commons License