GENERAL INFO

Title: triazoxide_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275921
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H6ClN5O
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1194.00894260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7145 -3.9912 0.0006 5.4523

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3108 -104.1357 -105.4340 2.9494 -0.0007 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -1194.00894260 Eh
Zero-point correction 0.156625 Eh
Thermal correction to Energy 0.169136 Eh
Thermal correction to Enthalpy 0.170081 Eh
Thermal correction to Gibbs Free Energy 0.116212 Eh
Sum of electronic and zero-point Energies -1193.852318 Eh
Sum of electronic and thermal Energies -1193.839806 Eh
Sum of electronic and thermal Enthalpies -1193.838862 Eh
Sum of electronic and thermal Free Energies -1193.892731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7145 -3.9912 0.0006 5.4523

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3109 -104.1357 -105.4340 2.9494 -0.0007 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -1194.00894260 Eh

Energy Value Units
HF -1194.0089426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7145 -3.9912 0.0006 5.4523

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3108 -104.1357 -105.4340 2.9494 -0.0007 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -1194.00894260 Eh

Energy Value Units
HF -1194.0089426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7145 -3.9912 0.0006 5.4523

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3108 -104.1357 -105.4340 2.9494 -0.0007 0.0013

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -1194.06977020 Eh

Energy Value Units
HF -1194.0697702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5485 -3.8196 0.0006 5.2136

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3937 -103.5379 -104.9509 2.7963 -0.0007 0.0013

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