GENERAL INFO

Title: primisulfuron_methyl_CONF94_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/227328
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: -2122.52214120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6529 -1.0144 5.3887 5.5221

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.8796 -182.4215 -185.8003 6.8384 -29.0209 5.9542

JOB |

Energies

Energy Value Units
SCF Done: -2122.52214120 Eh
Zero-point correction 0.288753 Eh
Thermal correction to Energy 0.317064 Eh
Thermal correction to Enthalpy 0.318008 Eh
Thermal correction to Gibbs Free Energy 0.225030 Eh
Sum of electronic and zero-point Energies -2122.233388 Eh
Sum of electronic and thermal Energies -2122.205077 Eh
Sum of electronic and thermal Enthalpies -2122.204133 Eh
Sum of electronic and thermal Free Energies -2122.297112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6529 -1.0144 5.3887 5.5221

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.8796 -182.4215 -185.8003 6.8384 -29.0209 5.9542

JOB |

Energies

Energy Value Units
SCF Done: -2122.52214120 Eh

Energy Value Units
HF -2122.5221412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6529 -1.0144 5.3887 5.5221

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.8796 -182.4215 -185.8003 6.8384 -29.0209 5.9542

JOB |

Energies

Energy Value Units
SCF Done: -2122.52214120 Eh

Energy Value Units
HF -2122.5221412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6529 -1.0144 5.3887 5.5221

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.8796 -182.4215 -185.8003 6.8384 -29.0209 5.9542

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2122.69695561 Eh

Energy Value Units
HF -2122.6969556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5506 -0.8338 5.2259 5.3206

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.7691 -181.0468 -184.2720 6.4671 -27.9028 5.6358

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