GENERAL INFO

Title: imazosulfuron_CONF193_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/227491
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: -2104.73599640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6231 -3.9061 0.4792 4.2570

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0206 -161.1561 -180.9264 6.2008 -2.0697 0.6141

JOB |

Energies

Energy Value Units
SCF Done: -2104.73599640 Eh
Zero-point correction 0.284483 Eh
Thermal correction to Energy 0.308629 Eh
Thermal correction to Enthalpy 0.309573 Eh
Thermal correction to Gibbs Free Energy 0.227803 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 -2104.426423 Eh
Sum of electronic and thermal Free Energies -2104.508194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6231 -3.9061 0.4792 4.2570

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0206 -161.1561 -180.9264 6.2008 -2.0697 0.6141

JOB |

Energies

Energy Value Units
SCF Done: -2104.73599640 Eh

Energy Value Units
HF -2104.7359964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6231 -3.9061 0.4792 4.2570

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0206 -161.1561 -180.9264 6.2008 -2.0697 0.6141

JOB |

Energies

Energy Value Units
SCF Done: -2104.73599640 Eh

Energy Value Units
HF -2104.7359964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6231 -3.9061 0.4792 4.2570

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0206 -161.1561 -180.9264 6.2008 -2.0697 0.6141

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2104.88794078 Eh

Energy Value Units
HF -2104.8879408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7576 -3.6962 0.4710 4.1198

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8692 -160.3510 -179.5528 6.2043 -1.7828 0.6245

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