GENERAL INFO

Title: cinosulfuron_CONF90_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431496
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H19N5O7S
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: -1781.97524575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9148 6.0950 2.4963 7.2025

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7286 -166.2397 -178.8297 -13.7503 3.3389 4.1199

JOB |

Energies

Energy Value Units
SCF Done: -1781.97524575 Eh
Zero-point correction 0.359306 Eh
Thermal correction to Energy 0.386441 Eh
Thermal correction to Enthalpy 0.387385 Eh
Thermal correction to Gibbs Free Energy 0.299947 Eh
Sum of electronic and zero-point Energies -1781.615939 Eh
Sum of electronic and thermal Energies -1781.588805 Eh
Sum of electronic and thermal Enthalpies -1781.587861 Eh
Sum of electronic and thermal Free Energies -1781.675299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9148 6.0950 2.4963 7.2025

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7286 -166.2397 -178.8297 -13.7503 3.3389 4.1199

JOB |

Energies

Energy Value Units
SCF Done: -1781.97524575 Eh

Energy Value Units
HF -1781.9752457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9148 6.0950 2.4963 7.2025

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7286 -166.2397 -178.8297 -13.7503 3.3389 4.1199

JOB |

Energies

Energy Value Units
SCF Done: -1781.97524575 Eh

Energy Value Units
HF -1781.9752457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9148 6.0950 2.4963 7.2025

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7286 -166.2397 -178.8297 -13.7503 3.3389 4.1199

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1782.12952313 Eh

Energy Value Units
HF -1782.1295231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0434 5.8333 2.4122 7.0077

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8256 -165.6789 -177.2868 -13.3215 2.9266 3.7712

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