GENERAL INFO

Title: sulfosulfuron_CONF243_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/227178
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: -2272.42326849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2408 -7.0384 -1.2395 7.1507

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.2616 -188.6682 -205.9328 7.3419 3.4645 -5.6970

JOB |

Energies

Energy Value Units
SCF Done: -2272.42326849 Eh
Zero-point correction 0.360445 Eh
Thermal correction to Energy 0.389452 Eh
Thermal correction to Enthalpy 0.390397 Eh
Thermal correction to Gibbs Free Energy 0.299290 Eh
Sum of electronic and zero-point Energies -2272.062823 Eh
Sum of electronic and thermal Energies -2272.033816 Eh
Sum of electronic and thermal Enthalpies -2272.032872 Eh
Sum of electronic and thermal Free Energies -2272.123978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2408 -7.0384 -1.2395 7.1507

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.2616 -188.6682 -205.9328 7.3419 3.4645 -5.6970

JOB |

Energies

Energy Value Units
SCF Done: -2272.42326849 Eh

Energy Value Units
HF -2272.4232685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2408 -7.0384 -1.2395 7.1507

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.2616 -188.6682 -205.9328 7.3419 3.4645 -5.6970

JOB |

Energies

Energy Value Units
SCF Done: -2272.42326849 Eh

Energy Value Units
HF -2272.4232685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2408 -7.0384 -1.2395 7.1507

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.2616 -188.6682 -205.9328 7.3419 3.4645 -5.6970

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2272.63116603 Eh

Energy Value Units
HF -2272.631166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4954 -6.6685 -1.1808 6.7903

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9864 -187.5525 -204.1189 7.2191 3.4565 -5.3104

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