GENERAL INFO

Title: primisulfuron_methyl_CONF96_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/227326
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H12F4N4O7S
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: -2122.52193147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4857 -0.8329 7.1942 7.3931

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.7445 -180.9535 -185.3257 -6.1721 20.2122 0.5290

JOB |

Energies

Energy Value Units
SCF Done: -2122.52193147 Eh
Zero-point correction 0.288733 Eh
Thermal correction to Energy 0.317050 Eh
Thermal correction to Enthalpy 0.317994 Eh
Thermal correction to Gibbs Free Energy 0.224963 Eh
Sum of electronic and zero-point Energies -2122.233198 Eh
Sum of electronic and thermal Energies -2122.204881 Eh
Sum of electronic and thermal Enthalpies -2122.203937 Eh
Sum of electronic and thermal Free Energies -2122.296968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4857 -0.8329 7.1942 7.3931

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.7445 -180.9535 -185.3257 -6.1721 20.2122 0.5290

JOB |

Energies

Energy Value Units
SCF Done: -2122.52193147 Eh

Energy Value Units
HF -2122.5219315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4857 -0.8329 7.1942 7.3931

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.7445 -180.9535 -185.3257 -6.1721 20.2122 0.5290

JOB |

Energies

Energy Value Units
SCF Done: -2122.52193147 Eh

Energy Value Units
HF -2122.5219315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4857 -0.8329 7.1942 7.3931

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.7445 -180.9535 -185.3257 -6.1721 20.2122 0.5290

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2122.69678042 Eh

Energy Value Units
HF -2122.6967804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3364 -0.6510 6.9142 7.0722

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.2917 -179.6620 -183.8179 -5.7901 19.5675 0.5476

Report data Creative Commons License
This HTML file Creative Commons License