GENERAL INFO

Title: prosulfuron_CONF410_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/227282
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H16F3N5O4S
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: -1854.10409138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8082 -1.0538 -3.2633 3.5231

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9419 -185.5789 -172.7435 0.7810 5.7709 6.2019

JOB |

Energies

Energy Value Units
SCF Done: -1854.10409138 Eh
Zero-point correction 0.321849 Eh
Thermal correction to Energy 0.348180 Eh
Thermal correction to Enthalpy 0.349125 Eh
Thermal correction to Gibbs Free Energy 0.261201 Eh
Sum of electronic and zero-point Energies -1853.782243 Eh
Sum of electronic and thermal Energies -1853.755911 Eh
Sum of electronic and thermal Enthalpies -1853.754967 Eh
Sum of electronic and thermal Free Energies -1853.842890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8082 -1.0538 -3.2633 3.5231

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9419 -185.5789 -172.7435 0.7810 5.7709 6.2019

JOB |

Energies

Energy Value Units
SCF Done: -1854.10409138 Eh

Energy Value Units
HF -1854.1040914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8082 -1.0538 -3.2633 3.5231

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9419 -185.5789 -172.7435 0.7810 5.7709 6.2019

JOB |

Energies

Energy Value Units
SCF Done: -1854.10409138 Eh

Energy Value Units
HF -1854.1040914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8082 -1.0538 -3.2633 3.5231

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9419 -185.5789 -172.7435 0.7810 5.7709 6.2019

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1854.25676577 Eh

Energy Value Units
HF -1854.2567658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6163 -0.8420 -3.1220 3.2918

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4460 -183.7828 -171.5190 0.7942 5.5646 6.0391

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