GENERAL INFO

Title: sulfosulfuron_CONF230_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430892
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
-1.2658 -1.7639 -0.0885 2.1729

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2970 -174.9683 -211.0760 -0.4623 1.8819 13.8773

JOB |

Energies

Energy Value Units
SCF Done: -2272.42411767 Eh
Zero-point correction 0.360325 Eh
Thermal correction to Energy 0.389362 Eh
Thermal correction to Enthalpy 0.390306 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 -2272.034756 Eh
Sum of electronic and thermal Enthalpies -2272.033811 Eh
Sum of electronic and thermal Free Energies -2272.124697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2658 -1.7639 -0.0885 2.1729

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2970 -174.9683 -211.0760 -0.4623 1.8819 13.8773

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
-1.2658 -1.7639 -0.0885 2.1729

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2970 -174.9683 -211.0760 -0.4623 1.8819 13.8773

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
-1.2658 -1.7639 -0.0885 2.1729

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2970 -174.9683 -211.0760 -0.4623 1.8819 13.8773

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2272.63163172 Eh

Energy Value Units
HF -2272.6316317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9269 -1.6505 -0.0645 1.8941

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0424 -174.4642 -209.0215 -0.0901 1.7288 13.3401

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