GENERAL INFO

Title: 29__f_metriazolamine_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477866
Program: Gaussian 09 AM64L-G09RevD.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C3H7BF2N4
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: -562.145958019 Eh

Energy Value Units
HF -562.145958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8382 4.4729 -4.4058 10.8412

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8217 -71.9864 -67.7886 -23.5528 15.9021 9.5994

JOB |

Energies

Energy Value Units
SCF Done: -562.145971581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8825 4.3852 -4.3627 10.8241

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4636 -71.2713 -67.7664 -23.6290 15.4534 9.5791

JOB |

Energies

Energy Value Units
SCF Done: -562.146015542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8435 4.4742 -4.4087 10.8472

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8274 -71.9927 -67.7931 -23.5634 15.9074 9.6051

JOB |

Energies

Energy Value Units
SCF Done: -562.146015542 Eh
Zero-point correction 0.127010 Eh
Thermal correction to Energy 0.136837 Eh
Thermal correction to Enthalpy 0.137781 Eh
Thermal correction to Gibbs Free Energy 0.090830 Eh
Sum of electronic and zero-point Energies -562.019006 Eh
Sum of electronic and thermal Energies -562.009179 Eh
Sum of electronic and thermal Enthalpies -562.008235 Eh
Sum of electronic and thermal Free Energies -562.055185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8435 4.4742 -4.4087 10.8472

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8274 -71.9927 -67.7931 -23.5634 15.9074 9.6051

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