GENERAL INFO

Title: nicosulfuron_CONF7_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431128
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H18N6O6S
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: -1760.91145904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9870 -5.5403 2.2166 7.1766

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4498 -167.5338 -160.6790 11.3410 -2.9376 -4.1060

JOB |

Energies

Energy Value Units
SCF Done: -1760.91145904 Eh
Zero-point correction 0.347396 Eh
Thermal correction to Energy 0.374733 Eh
Thermal correction to Enthalpy 0.375677 Eh
Thermal correction to Gibbs Free Energy 0.287471 Eh
Sum of electronic and zero-point Energies -1760.564063 Eh
Sum of electronic and thermal Energies -1760.536726 Eh
Sum of electronic and thermal Enthalpies -1760.535782 Eh
Sum of electronic and thermal Free Energies -1760.623988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9870 -5.5403 2.2166 7.1766

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4498 -167.5338 -160.6790 11.3410 -2.9376 -4.1060

JOB |

Energies

Energy Value Units
SCF Done: -1760.91145904 Eh

Energy Value Units
HF -1760.911459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9870 -5.5403 2.2166 7.1766

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4498 -167.5338 -160.6790 11.3410 -2.9376 -4.1060

JOB |

Energies

Energy Value Units
SCF Done: -1760.91145904 Eh

Energy Value Units
HF -1760.911459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9870 -5.5403 2.2166 7.1766

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4498 -167.5338 -160.6790 11.3410 -2.9376 -4.1060

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1761.06086485 Eh

Energy Value Units
HF -1761.0608648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1194 -5.2655 2.1015 7.0079

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9600 -166.6051 -160.0959 11.5834 -2.5095 -3.9321

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