GENERAL INFO

Title: simazine_CONF8_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/298454
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C7H12ClN5
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: -1008.17206880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9876 -4.0982 0.0313 4.5549

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7991 -84.9982 -86.1600 -5.2447 -0.9902 0.6043

JOB |

Energies

Energy Value Units
SCF Done: -1008.17206880 Eh
Zero-point correction 0.202212 Eh
Thermal correction to Energy 0.215916 Eh
Thermal correction to Enthalpy 0.216860 Eh
Thermal correction to Gibbs Free Energy 0.159913 Eh
Sum of electronic and zero-point Energies -1007.969857 Eh
Sum of electronic and thermal Energies -1007.956153 Eh
Sum of electronic and thermal Enthalpies -1007.955208 Eh
Sum of electronic and thermal Free Energies -1008.012156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9876 -4.0982 0.0313 4.5549

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7991 -84.9982 -86.1600 -5.2447 -0.9902 0.6043

JOB |

Energies

Energy Value Units
SCF Done: -1008.17206880 Eh

Energy Value Units
HF -1008.1720688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9876 -4.0982 0.0313 4.5549

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7991 -84.9982 -86.1600 -5.2447 -0.9902 0.6043

JOB |

Energies

Energy Value Units
SCF Done: -1008.17206880 Eh

Energy Value Units
HF -1008.1720688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9876 -4.0982 0.0313 4.5549

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7991 -84.9982 -86.1600 -5.2447 -0.9902 0.6043

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1008.21554602 Eh

Energy Value Units
HF -1008.215546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9508 -4.0024 0.0247 4.4526

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7140 -84.5920 -85.8387 -5.1316 -0.9914 0.6220

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