GENERAL INFO

Title: prosulfuron_CONF426_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/227277
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: -1854.10337431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6344 -1.5988 -4.9987 5.4967

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1762 -184.6910 -169.8335 8.1890 -9.3717 9.5450

JOB |

Energies

Energy Value Units
SCF Done: -1854.10337431 Eh
Zero-point correction 0.321734 Eh
Thermal correction to Energy 0.348091 Eh
Thermal correction to Enthalpy 0.349035 Eh
Thermal correction to Gibbs Free Energy 0.261439 Eh
Sum of electronic and zero-point Energies -1853.781640 Eh
Sum of electronic and thermal Energies -1853.755283 Eh
Sum of electronic and thermal Enthalpies -1853.754339 Eh
Sum of electronic and thermal Free Energies -1853.841935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6344 -1.5988 -4.9987 5.4967

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1762 -184.6910 -169.8335 8.1890 -9.3717 9.5450

JOB |

Energies

Energy Value Units
SCF Done: -1854.10337431 Eh

Energy Value Units
HF -1854.1033743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6344 -1.5988 -4.9987 5.4967

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1762 -184.6910 -169.8335 8.1890 -9.3717 9.5450

JOB |

Energies

Energy Value Units
SCF Done: -1854.10337431 Eh

Energy Value Units
HF -1854.1033743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6344 -1.5988 -4.9987 5.4967

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1762 -184.6910 -169.8335 8.1890 -9.3717 9.5450

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1854.25648462 Eh

Energy Value Units
HF -1854.2564846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7856 -1.3838 -4.7629 5.2715

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3755 -183.1156 -168.7300 7.8209 -8.9261 9.1565

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