GENERAL INFO

Title: topramezone_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377497
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H17N3O5S
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: -1558.76643076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0883 1.4200 0.2908 4.3377

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3647 -164.7366 -155.5338 3.6721 -2.0456 17.2680

JOB |

Energies

Energy Value Units
SCF Done: -1558.76643076 Eh
Zero-point correction 0.320237 Eh
Thermal correction to Energy 0.343927 Eh
Thermal correction to Enthalpy 0.344871 Eh
Thermal correction to Gibbs Free Energy 0.265776 Eh
Sum of electronic and zero-point Energies -1558.446193 Eh
Sum of electronic and thermal Energies -1558.422504 Eh
Sum of electronic and thermal Enthalpies -1558.421559 Eh
Sum of electronic and thermal Free Energies -1558.500655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0883 1.4200 0.2908 4.3377

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3647 -164.7366 -155.5338 3.6721 -2.0456 17.2680

JOB |

Energies

Energy Value Units
SCF Done: -1558.76643075 Eh

Energy Value Units
HF -1558.7664308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0883 1.4200 0.2908 4.3377

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3647 -164.7366 -155.5338 3.6721 -2.0456 17.2680

JOB |

Energies

Energy Value Units
SCF Done: -1558.76643076 Eh

Energy Value Units
HF -1558.7664308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0883 1.4200 0.2908 4.3377

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3647 -164.7366 -155.5338 3.6721 -2.0456 17.2680

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1558.89465760 Eh

Energy Value Units
HF -1558.8946576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9284 1.3787 0.3127 4.1751

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1625 -163.3187 -154.6839 3.5741 -1.8008 16.6343

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