GENERAL INFO

Title: imazosulfuron_CONF192_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431217
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H13ClN6O5S
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: -2104.73599639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6228 -3.9066 0.4800 4.2574

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0231 -161.1562 -180.9273 6.2009 -2.0753 0.6133

JOB |

Energies

Energy Value Units
SCF Done: -2104.73599639 Eh
Zero-point correction 0.284484 Eh
Thermal correction to Energy 0.308630 Eh
Thermal correction to Enthalpy 0.309574 Eh
Thermal correction to Gibbs Free Energy 0.227805 Eh
Sum of electronic and zero-point Energies -2104.451513 Eh
Sum of electronic and thermal Energies -2104.427367 Eh
Sum of electronic and thermal Enthalpies -2104.426422 Eh
Sum of electronic and thermal Free Energies -2104.508191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6228 -3.9066 0.4800 4.2574

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0232 -161.1562 -180.9273 6.2009 -2.0753 0.6133

JOB |

Energies

Energy Value Units
SCF Done: -2104.73599639 Eh

Energy Value Units
HF -2104.7359964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6228 -3.9066 0.4800 4.2574

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0232 -161.1562 -180.9273 6.2009 -2.0753 0.6133

JOB |

Energies

Energy Value Units
SCF Done: -2104.73599639 Eh

Energy Value Units
HF -2104.7359964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6228 -3.9066 0.4800 4.2574

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0232 -161.1562 -180.9273 6.2009 -2.0753 0.6133

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2104.88794063 Eh

Energy Value Units
HF -2104.8879406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7572 -3.6966 0.4718 4.1201

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8718 -160.3511 -179.5535 6.2044 -1.7881 0.6237

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