GENERAL INFO

Title: iodosulfuron-methyl-Na_CONF11_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431205
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: -1677.01025016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8276 2.4525 -5.1014 5.7204

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4593 -164.8563 -181.1411 3.2006 -5.6750 -4.8920

JOB |

Energies

Energy Value Units
SCF Done: -1677.01025015 Eh
Zero-point correction 0.291673 Eh
Thermal correction to Energy 0.318125 Eh
Thermal correction to Enthalpy 0.319069 Eh
Thermal correction to Gibbs Free Energy 0.230173 Eh
Sum of electronic and zero-point Energies -1676.718577 Eh
Sum of electronic and thermal Energies -1676.692125 Eh
Sum of electronic and thermal Enthalpies -1676.691181 Eh
Sum of electronic and thermal Free Energies -1676.780078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8276 2.4525 -5.1014 5.7204

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4593 -164.8563 -181.1411 3.2006 -5.6750 -4.8920

JOB |

Energies

Energy Value Units
SCF Done: -1677.01025016 Eh

Energy Value Units
HF -1677.0102502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8276 2.4525 -5.1014 5.7204

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4593 -164.8563 -181.1411 3.2006 -5.6750 -4.8920

JOB |

Energies

Energy Value Units
SCF Done: -1677.01025015 Eh

Energy Value Units
HF -1677.0102502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8276 2.4525 -5.1014 5.7204

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4593 -164.8563 -181.1411 3.2006 -5.6750 -4.8920

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1677.15776273 Eh

Energy Value Units
HF -1677.1577627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9018 2.4239 -4.9025 5.5428

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.6665 -163.8657 -180.0883 2.9818 -5.4787 -4.7102

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