GENERAL INFO

Title: cyanazine_CONF8_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/298560
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H13ClN6
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: -1139.75976128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9966 -5.0967 -3.4025 6.4451

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3187 -101.2995 -111.2983 1.8964 11.7568 0.1301

JOB |

Energies

Energy Value Units
SCF Done: -1139.75976128 Eh
Zero-point correction 0.228601 Eh
Thermal correction to Energy 0.245075 Eh
Thermal correction to Enthalpy 0.246019 Eh
Thermal correction to Gibbs Free Energy 0.183613 Eh
Sum of electronic and zero-point Energies -1139.531160 Eh
Sum of electronic and thermal Energies -1139.514686 Eh
Sum of electronic and thermal Enthalpies -1139.513742 Eh
Sum of electronic and thermal Free Energies -1139.576148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9966 -5.0967 -3.4025 6.4451

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3187 -101.2995 -111.2983 1.8964 11.7568 0.1301

JOB |

Energies

Energy Value Units
SCF Done: -1139.75976128 Eh

Energy Value Units
HF -1139.7597613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9966 -5.0967 -3.4025 6.4451

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3187 -101.2995 -111.2983 1.8964 11.7568 0.1301

JOB |

Energies

Energy Value Units
SCF Done: -1139.75976128 Eh

Energy Value Units
HF -1139.7597613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9966 -5.0967 -3.4025 6.4451

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3187 -101.2995 -111.2983 1.8964 11.7568 0.1301

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1139.81154368 Eh

Energy Value Units
HF -1139.8115437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0027 -4.9914 -3.4050 6.3655

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2736 -100.7524 -110.9424 1.9281 11.7433 0.2078

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