GENERAL INFO

Title: azimsulfuron_CONF21_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431571
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H16N10O5S
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: -1827.21826313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8285 3.9656 -2.9716 6.2621

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4619 -153.2712 -175.6363 7.8920 3.9608 0.3509

JOB |

Energies

Energy Value Units
SCF Done: -1827.21826313 Eh
Zero-point correction 0.331155 Eh
Thermal correction to Energy 0.358257 Eh
Thermal correction to Enthalpy 0.359201 Eh
Thermal correction to Gibbs Free Energy 0.271690 Eh
Sum of electronic and zero-point Energies -1826.887108 Eh
Sum of electronic and thermal Energies -1826.860006 Eh
Sum of electronic and thermal Enthalpies -1826.859062 Eh
Sum of electronic and thermal Free Energies -1826.946573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8285 3.9656 -2.9716 6.2621

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4619 -153.2712 -175.6363 7.8920 3.9608 0.3509

JOB |

Energies

Energy Value Units
SCF Done: -1827.21826313 Eh

Energy Value Units
HF -1827.2182631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8285 3.9656 -2.9716 6.2621

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4619 -153.2712 -175.6363 7.8920 3.9608 0.3509

JOB |

Energies

Energy Value Units
SCF Done: -1827.21826313 Eh

Energy Value Units
HF -1827.2182631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8285 3.9656 -2.9716 6.2621

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4619 -153.2712 -175.6363 7.8920 3.9608 0.3509

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1827.37570459 Eh

Energy Value Units
HF -1827.3757046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9147 3.9170 -2.7759 6.1946

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.8552 -152.7171 -174.6865 7.3564 3.7879 0.2930

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