GENERAL INFO

Title: sulfosulfuron_CONF236_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/227183
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H18N6O7S2
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: -2272.42411767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2662 -1.7635 -0.0888 2.1728

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2961 -174.9686 -211.0754 -0.4626 1.8829 13.8754

JOB |

Energies

Energy Value Units
SCF Done: -2272.42411767 Eh
Zero-point correction 0.360326 Eh
Thermal correction to Energy 0.389363 Eh
Thermal correction to Enthalpy 0.390307 Eh
Thermal correction to Gibbs Free Energy 0.299420 Eh
Sum of electronic and zero-point Energies -2272.063792 Eh
Sum of electronic and thermal Energies -2272.034755 Eh
Sum of electronic and thermal Enthalpies -2272.033811 Eh
Sum of electronic and thermal Free Energies -2272.124698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2662 -1.7635 -0.0888 2.1728

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2961 -174.9686 -211.0755 -0.4626 1.8829 13.8754

JOB |

Energies

Energy Value Units
SCF Done: -2272.42411767 Eh

Energy Value Units
HF -2272.4241177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2662 -1.7635 -0.0888 2.1728

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2961 -174.9686 -211.0755 -0.4626 1.8829 13.8754

JOB |

Energies

Energy Value Units
SCF Done: -2272.42411767 Eh

Energy Value Units
HF -2272.4241177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2662 -1.7635 -0.0888 2.1728

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2961 -174.9686 -211.0755 -0.4626 1.8829 13.8754

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2272.63163202 Eh

Energy Value Units
HF -2272.631632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9272 -1.6501 -0.0647 1.8939

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0415 -174.4645 -209.0210 -0.0904 1.7298 13.3382

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