GENERAL INFO

Title: iodosulfuron-methyl-Na_CONF14_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431204
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: -1677.01025057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8597 2.4183 -5.0042 5.6240

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9386 -164.5225 -181.5536 3.6678 -6.1808 -5.0406

JOB |

Energies

Energy Value Units
SCF Done: -1677.01025057 Eh
Zero-point correction 0.291662 Eh
Thermal correction to Energy 0.318123 Eh
Thermal correction to Enthalpy 0.319067 Eh
Thermal correction to Gibbs Free Energy 0.229993 Eh
Sum of electronic and zero-point Energies -1676.718589 Eh
Sum of electronic and thermal Energies -1676.692127 Eh
Sum of electronic and thermal Enthalpies -1676.691183 Eh
Sum of electronic and thermal Free Energies -1676.780258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8597 2.4183 -5.0042 5.6240

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9386 -164.5225 -181.5536 3.6678 -6.1808 -5.0406

JOB |

Energies

Energy Value Units
SCF Done: -1677.01025057 Eh

Energy Value Units
HF -1677.0102506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8597 2.4183 -5.0042 5.6240

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9386 -164.5225 -181.5536 3.6678 -6.1808 -5.0406

JOB |

Energies

Energy Value Units
SCF Done: -1677.01025057 Eh

Energy Value Units
HF -1677.0102506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8597 2.4183 -5.0042 5.6240

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9386 -164.5225 -181.5536 3.6678 -6.1808 -5.0406

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1677.15777104 Eh

Energy Value Units
HF -1677.157771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9315 2.3924 -4.8119 5.4540

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.1794 -163.5549 -180.4681 3.4160 -5.9467 -4.8444

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