GENERAL INFO

Title: cinosulfuron_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431497
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: -1781.97643446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7813 6.5391 3.0276 7.7241

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4124 -162.2650 -177.8617 13.6076 0.0832 3.8111

JOB |

Energies

Energy Value Units
SCF Done: -1781.97643446 Eh
Zero-point correction 0.359513 Eh
Thermal correction to Energy 0.386491 Eh
Thermal correction to Enthalpy 0.387436 Eh
Thermal correction to Gibbs Free Energy 0.301284 Eh
Sum of electronic and zero-point Energies -1781.616921 Eh
Sum of electronic and thermal Energies -1781.589943 Eh
Sum of electronic and thermal Enthalpies -1781.588999 Eh
Sum of electronic and thermal Free Energies -1781.675151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7813 6.5391 3.0276 7.7241

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4124 -162.2650 -177.8617 13.6076 0.0832 3.8111

JOB |

Energies

Energy Value Units
SCF Done: -1781.97643446 Eh

Energy Value Units
HF -1781.9764345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7813 6.5391 3.0276 7.7241

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4124 -162.2650 -177.8617 13.6076 0.0832 3.8111

JOB |

Energies

Energy Value Units
SCF Done: -1781.97643446 Eh

Energy Value Units
HF -1781.9764345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7813 6.5391 3.0276 7.7241

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4124 -162.2650 -177.8617 13.6076 0.0832 3.8111

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1782.12982908 Eh

Energy Value Units
HF -1782.1298291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9355 6.2139 2.9431 7.4760

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1452 -161.8283 -176.4505 13.0918 0.2999 3.5050

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