GENERAL INFO

Title: 31__cn_metriazole_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477847
Program: Gaussian 09 AM64L-G09RevD.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C5H6BN5
Calculation type: Geometry optimization Minimum
Method(s): WB97XD wb97xd nosymm
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -492.691333386 Eh

Energy Value Units
HF -492.6913334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2636 9.6516 -4.2558 14.0385

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2042 -103.6392 -85.6200 -29.8624 10.3563 19.3773

JOB |

Energies

Energy Value Units
SCF Done: -492.691341397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2493 9.6645 -4.2346 14.0316

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2032 -103.7086 -85.4906 -29.8113 10.2093 19.4192

JOB |

Energies

Energy Value Units
SCF Done: -492.691408204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2693 9.6557 -4.2572 14.0455

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2251 -103.6574 -85.6249 -29.8808 10.3657 19.3851

JOB |

Energies

Energy Value Units
SCF Done: -492.691408204 Eh
Zero-point correction 0.122766 Eh
Thermal correction to Energy 0.133305 Eh
Thermal correction to Enthalpy 0.134249 Eh
Thermal correction to Gibbs Free Energy 0.084981 Eh
Sum of electronic and zero-point Energies -492.568642 Eh
Sum of electronic and thermal Energies -492.558104 Eh
Sum of electronic and thermal Enthalpies -492.557159 Eh
Sum of electronic and thermal Free Energies -492.606427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2693 9.6557 -4.2572 14.0455

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2251 -103.6574 -85.6249 -29.8808 10.3657 19.3851

Report data Creative Commons License
This HTML file Creative Commons License