GENERAL INFO

Title: iodosulfuron-methyl-Na_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431203
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H14IN5O6S
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: -1677.01024975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8273 2.4580 -5.1051 5.7261

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4418 -164.8863 -181.1270 3.1740 -5.6473 -4.8955

JOB |

Energies

Energy Value Units
SCF Done: -1677.01024975 Eh
Zero-point correction 0.291674 Eh
Thermal correction to Energy 0.318125 Eh
Thermal correction to Enthalpy 0.319070 Eh
Thermal correction to Gibbs Free Energy 0.230207 Eh
Sum of electronic and zero-point Energies -1676.718575 Eh
Sum of electronic and thermal Energies -1676.692124 Eh
Sum of electronic and thermal Enthalpies -1676.691180 Eh
Sum of electronic and thermal Free Energies -1676.780043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8273 2.4580 -5.1051 5.7261

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4418 -164.8863 -181.1270 3.1740 -5.6473 -4.8955

JOB |

Energies

Energy Value Units
SCF Done: -1677.01024975 Eh

Energy Value Units
HF -1677.0102498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8273 2.4580 -5.1051 5.7261

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4418 -164.8863 -181.1270 3.1740 -5.6473 -4.8955

JOB |

Energies

Energy Value Units
SCF Done: -1677.01024975 Eh

Energy Value Units
HF -1677.0102498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8273 2.4580 -5.1051 5.7261

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4418 -164.8863 -181.1270 3.1740 -5.6473 -4.8955

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1677.15776396 Eh

Energy Value Units
HF -1677.157764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9006 2.4287 -4.9060 5.5478

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.6571 -163.8925 -180.0761 2.9573 -5.4542 -4.7139

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