GENERAL INFO

Title: azimsulfuron_CONF17_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431573
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: -1827.21826286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8288 3.9664 -2.9727 6.2633

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4617 -153.2772 -175.6377 7.8817 3.9648 0.3510

JOB |

Energies

Energy Value Units
SCF Done: -1827.21826286 Eh
Zero-point correction 0.331156 Eh
Thermal correction to Energy 0.358258 Eh
Thermal correction to Enthalpy 0.359202 Eh
Thermal correction to Gibbs Free Energy 0.271695 Eh
Sum of electronic and zero-point Energies -1826.887107 Eh
Sum of electronic and thermal Energies -1826.860005 Eh
Sum of electronic and thermal Enthalpies -1826.859060 Eh
Sum of electronic and thermal Free Energies -1826.946568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8288 3.9664 -2.9727 6.2633

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4617 -153.2772 -175.6377 7.8817 3.9647 0.3510

JOB |

Energies

Energy Value Units
SCF Done: -1827.21826286 Eh

Energy Value Units
HF -1827.2182629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8288 3.9664 -2.9727 6.2633

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4617 -153.2772 -175.6377 7.8817 3.9647 0.3510

JOB |

Energies

Energy Value Units
SCF Done: -1827.21826286 Eh

Energy Value Units
HF -1827.2182629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8288 3.9664 -2.9727 6.2633

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4617 -153.2772 -175.6377 7.8817 3.9647 0.3510

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1827.37570451 Eh

Energy Value Units
HF -1827.3757045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9150 3.9176 -2.7771 6.1958

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.8551 -152.7234 -174.6874 7.3461 3.7916 0.2922

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