GENERAL INFO

Title: triasulfuron_CONF25_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430832
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H16ClN5O5S
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: -2051.80010722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0385 3.4362 -1.9699 4.0947

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7704 -171.8449 -167.8827 21.1355 -0.5742 -3.5711

JOB |

Energies

Energy Value Units
SCF Done: -2051.80010722 Eh
Zero-point correction 0.311999 Eh
Thermal correction to Energy 0.337294 Eh
Thermal correction to Enthalpy 0.338238 Eh
Thermal correction to Gibbs Free Energy 0.252321 Eh
Sum of electronic and zero-point Energies -2051.488108 Eh
Sum of electronic and thermal Energies -2051.462814 Eh
Sum of electronic and thermal Enthalpies -2051.461869 Eh
Sum of electronic and thermal Free Energies -2051.547786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0385 3.4362 -1.9699 4.0947

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7704 -171.8449 -167.8827 21.1355 -0.5742 -3.5711

JOB |

Energies

Energy Value Units
SCF Done: -2051.80010722 Eh

Energy Value Units
HF -2051.8001072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0385 3.4362 -1.9699 4.0947

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7704 -171.8449 -167.8827 21.1355 -0.5742 -3.5711

JOB |

Energies

Energy Value Units
SCF Done: -2051.80010722 Eh

Energy Value Units
HF -2051.8001072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0385 3.4362 -1.9699 4.0947

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7704 -171.8449 -167.8827 21.1355 -0.5742 -3.5711

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2051.94326084 Eh

Energy Value Units
HF -2051.9432608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2311 3.2788 -1.7931 3.9346

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9487 -170.7503 -166.6585 20.3656 -0.6374 -3.3466

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