GENERAL INFO

Title: primisulfuron_methyl_CONF92_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/227330
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: -2122.52214121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6524 -1.0143 5.3888 5.5221

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.8848 -182.4228 -185.7986 6.8391 -29.0225 5.9522

JOB |

Energies

Energy Value Units
SCF Done: -2122.52214121 Eh
Zero-point correction 0.288754 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 -2122.297111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6524 -1.0143 5.3888 5.5221

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.8848 -182.4228 -185.7986 6.8391 -29.0225 5.9522

JOB |

Energies

Energy Value Units
SCF Done: -2122.52214121 Eh

Energy Value Units
HF -2122.5221412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6524 -1.0143 5.3888 5.5221

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.8848 -182.4228 -185.7986 6.8391 -29.0225 5.9522

JOB |

Energies

Energy Value Units
SCF Done: -2122.52214121 Eh

Energy Value Units
HF -2122.5221412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6524 -1.0143 5.3888 5.5221

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.8848 -182.4228 -185.7986 6.8391 -29.0225 5.9522

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2122.69695422 Eh

Energy Value Units
HF -2122.6969542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5501 -0.8337 5.2260 5.3206

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.7743 -181.0482 -184.2702 6.4677 -27.9043 5.6340

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