GENERAL INFO

Title: simazine_CONF7_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/298455
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: -1008.17215492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9107 1.5151 -0.1968 5.1429

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2770 -73.0710 -86.1618 6.3104 -0.0287 -0.7845

JOB |

Energies

Energy Value Units
SCF Done: -1008.17215492 Eh
Zero-point correction 0.202223 Eh
Thermal correction to Energy 0.215919 Eh
Thermal correction to Enthalpy 0.216863 Eh
Thermal correction to Gibbs Free Energy 0.159939 Eh
Sum of electronic and zero-point Energies -1007.969932 Eh
Sum of electronic and thermal Energies -1007.956236 Eh
Sum of electronic and thermal Enthalpies -1007.955292 Eh
Sum of electronic and thermal Free Energies -1008.012216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9107 1.5151 -0.1968 5.1429

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2770 -73.0710 -86.1618 6.3104 -0.0287 -0.7845

JOB |

Energies

Energy Value Units
SCF Done: -1008.17215492 Eh

Energy Value Units
HF -1008.1721549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9107 1.5151 -0.1968 5.1429

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2770 -73.0710 -86.1618 6.3104 -0.0287 -0.7845

JOB |

Energies

Energy Value Units
SCF Done: -1008.17215492 Eh

Energy Value Units
HF -1008.1721549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9107 1.5151 -0.1968 5.1429

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2770 -73.0710 -86.1618 6.3104 -0.0287 -0.7845

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1008.21569793 Eh

Energy Value Units
HF -1008.2156979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7970 1.4791 -0.1983 5.0238

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8316 -72.8995 -85.8433 6.2331 -0.0325 -0.8071

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