GENERAL INFO

Title: iodosulfuron-methyl-Na_CONF9_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431201
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: -1677.01025038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8613 2.4206 -4.9998 5.6213

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.8899 -164.5244 -181.5685 3.6818 -6.1915 -5.0492

JOB |

Energies

Energy Value Units
SCF Done: -1677.01025038 Eh
Zero-point correction 0.291661 Eh
Thermal correction to Energy 0.318122 Eh
Thermal correction to Enthalpy 0.319066 Eh
Thermal correction to Gibbs Free Energy 0.230025 Eh
Sum of electronic and zero-point Energies -1676.718589 Eh
Sum of electronic and thermal Energies -1676.692129 Eh
Sum of electronic and thermal Enthalpies -1676.691185 Eh
Sum of electronic and thermal Free Energies -1676.780225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8613 2.4206 -4.9998 5.6213

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.8899 -164.5244 -181.5685 3.6818 -6.1915 -5.0492

JOB |

Energies

Energy Value Units
SCF Done: -1677.01025038 Eh

Energy Value Units
HF -1677.0102504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8613 2.4206 -4.9998 5.6213

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.8899 -164.5244 -181.5685 3.6818 -6.1915 -5.0492

JOB |

Energies

Energy Value Units
SCF Done: -1677.01025038 Eh

Energy Value Units
HF -1677.0102504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8613 2.4206 -4.9998 5.6213

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.8899 -164.5244 -181.5685 3.6818 -6.1915 -5.0492

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1677.15776914 Eh

Energy Value Units
HF -1677.1577691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9324 2.3944 -4.8076 5.4512

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.1387 -163.5558 -180.4822 3.4293 -5.9574 -4.8522

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