GENERAL INFO

Title: metsulfuron-methyl_CONF11_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431144
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H15N5O6S
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: -1666.23335695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6124 2.9427 -4.6038 5.4982

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1737 -152.0968 -158.2108 8.5615 -13.5484 2.9010

JOB |

Energies

Energy Value Units
SCF Done: -1666.23335695 Eh
Zero-point correction 0.302403 Eh
Thermal correction to Energy 0.326213 Eh
Thermal correction to Enthalpy 0.327157 Eh
Thermal correction to Gibbs Free Energy 0.247070 Eh
Sum of electronic and zero-point Energies -1665.930954 Eh
Sum of electronic and thermal Energies -1665.907144 Eh
Sum of electronic and thermal Enthalpies -1665.906200 Eh
Sum of electronic and thermal Free Energies -1665.986287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6124 2.9427 -4.6038 5.4982

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1737 -152.0968 -158.2108 8.5615 -13.5484 2.9010

JOB |

Energies

Energy Value Units
SCF Done: -1666.23335695 Eh

Energy Value Units
HF -1666.2333569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6124 2.9427 -4.6038 5.4982

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1737 -152.0968 -158.2108 8.5615 -13.5484 2.9010

JOB |

Energies

Energy Value Units
SCF Done: -1666.23335695 Eh

Energy Value Units
HF -1666.2333569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6124 2.9427 -4.6038 5.4982

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1737 -152.0968 -158.2108 8.5615 -13.5484 2.9010

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1666.37774912 Eh

Energy Value Units
HF -1666.3777491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5206 2.9382 -4.4018 5.3179

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1034 -151.1994 -157.2876 8.3712 -13.1325 2.8217

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