GENERAL INFO

Title: topramezone_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377498
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: -1558.76710066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0877 1.4772 0.6240 4.3910

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1683 -156.6914 -162.5428 -7.1734 -1.9224 -9.2260

JOB |

Energies

Energy Value Units
SCF Done: -1558.76710066 Eh
Zero-point correction 0.320196 Eh
Thermal correction to Energy 0.343897 Eh
Thermal correction to Enthalpy 0.344841 Eh
Thermal correction to Gibbs Free Energy 0.265821 Eh
Sum of electronic and zero-point Energies -1558.446905 Eh
Sum of electronic and thermal Energies -1558.423204 Eh
Sum of electronic and thermal Enthalpies -1558.422260 Eh
Sum of electronic and thermal Free Energies -1558.501279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0877 1.4772 0.6240 4.3910

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1683 -156.6914 -162.5428 -7.1734 -1.9224 -9.2260

JOB |

Energies

Energy Value Units
SCF Done: -1558.76710066 Eh

Energy Value Units
HF -1558.7671007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0877 1.4772 0.6240 4.3910

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1683 -156.6914 -162.5428 -7.1734 -1.9224 -9.2260

JOB |

Energies

Energy Value Units
SCF Done: -1558.76710066 Eh

Energy Value Units
HF -1558.7671007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0877 1.4772 0.6240 4.3910

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1683 -156.6914 -162.5428 -7.1734 -1.9224 -9.2260

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1558.89529327 Eh

Energy Value Units
HF -1558.8952933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9217 1.4410 0.5789 4.2179

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8974 -155.6688 -161.3521 -6.9247 -1.8379 -8.6620

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