GENERAL INFO

Title: imazosulfuron_CONF187_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431218
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: -2104.73599609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6275 -3.9068 0.4843 4.2599

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0281 -161.1506 -180.9325 6.2013 -2.0690 0.5926

JOB |

Energies

Energy Value Units
SCF Done: -2104.73599609 Eh
Zero-point correction 0.284481 Eh
Thermal correction to Energy 0.308629 Eh
Thermal correction to Enthalpy 0.309574 Eh
Thermal correction to Gibbs Free Energy 0.227781 Eh
Sum of electronic and zero-point Energies -2104.451515 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 -2104.508215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6275 -3.9068 0.4843 4.2599

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0281 -161.1506 -180.9325 6.2013 -2.0690 0.5926

JOB |

Energies

Energy Value Units
SCF Done: -2104.73599609 Eh

Energy Value Units
HF -2104.7359961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6275 -3.9068 0.4843 4.2599

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0281 -161.1506 -180.9325 6.2013 -2.0690 0.5926

JOB |

Energies

Energy Value Units
SCF Done: -2104.73599609 Eh

Energy Value Units
HF -2104.7359961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6275 -3.9068 0.4843 4.2599

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0281 -161.1506 -180.9325 6.2013 -2.0690 0.5926

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2104.88794159 Eh

Energy Value Units
HF -2104.8879416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7618 -3.6968 0.4758 4.1227

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8758 -160.3455 -179.5590 6.2051 -1.7822 0.6034

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