GENERAL INFO

Title: flucetosulfuron_CONF26_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431382
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H22FN5O8S
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: -2073.28412546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4054 5.0977 1.2578 5.4354

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.3210 -186.8549 -208.6280 11.6103 9.9759 -5.6139

JOB |

Energies

Energy Value Units
SCF Done: -2073.28412546 Eh
Zero-point correction 0.417984 Eh
Thermal correction to Energy 0.450213 Eh
Thermal correction to Enthalpy 0.451157 Eh
Thermal correction to Gibbs Free Energy 0.353769 Eh
Sum of electronic and zero-point Energies -2072.866142 Eh
Sum of electronic and thermal Energies -2072.833913 Eh
Sum of electronic and thermal Enthalpies -2072.832969 Eh
Sum of electronic and thermal Free Energies -2072.930356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4054 5.0977 1.2578 5.4354

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.3210 -186.8549 -208.6280 11.6103 9.9759 -5.6139

JOB |

Energies

Energy Value Units
SCF Done: -2073.28412546 Eh

Energy Value Units
HF -2073.2841255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4054 5.0977 1.2578 5.4354

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.3210 -186.8549 -208.6280 11.6103 9.9759 -5.6139

JOB |

Energies

Energy Value Units
SCF Done: -2073.28412546 Eh

Energy Value Units
HF -2073.2841255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4054 5.0977 1.2578 5.4354

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.3210 -186.8549 -208.6280 11.6103 9.9759 -5.6139

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2073.45352202 Eh

Energy Value Units
HF -2073.453522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5951 4.7560 1.3914 5.2058

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.9984 -186.1624 -207.1309 11.1534 9.3854 -5.4122

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