GENERAL INFO

Title: iodosulfuron-methyl-Na_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431202
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: -1677.01024832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8317 2.4311 -5.0632 5.6778

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4035 -164.6275 -181.3109 3.4204 -5.9139 -4.9172

JOB |

Energies

Energy Value Units
SCF Done: -1677.01024832 Eh
Zero-point correction 0.291627 Eh
Thermal correction to Energy 0.317185 Eh
Thermal correction to Enthalpy 0.318129 Eh
Thermal correction to Gibbs Free Energy 0.232255 Eh
Sum of electronic and zero-point Energies -1676.718622 Eh
Sum of electronic and thermal Energies -1676.693063 Eh
Sum of electronic and thermal Enthalpies -1676.692119 Eh
Sum of electronic and thermal Free Energies -1676.777994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8317 2.4311 -5.0632 5.6778

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4035 -164.6276 -181.3109 3.4204 -5.9139 -4.9172

JOB |

Energies

Energy Value Units
SCF Done: -1677.01024832 Eh

Energy Value Units
HF -1677.0102483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8317 2.4311 -5.0632 5.6778

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4035 -164.6276 -181.3109 3.4204 -5.9139 -4.9172

JOB |

Energies

Energy Value Units
SCF Done: -1677.01024832 Eh

Energy Value Units
HF -1677.0102483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8317 2.4311 -5.0632 5.6778

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4035 -164.6276 -181.3109 3.4204 -5.9139 -4.9172

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1677.15777487 Eh

Energy Value Units
HF -1677.1577749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9091 2.4054 -4.8677 5.5051

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5822 -163.6552 -180.2412 3.1883 -5.6929 -4.7301

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