GENERAL INFO

Title: primisulfuron_methyl_CONF103_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/227333
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: -2122.52193144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4877 -0.8303 7.1943 7.3933

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.7318 -180.9510 -185.3298 -6.1648 20.2121 0.5275

JOB |

Energies

Energy Value Units
SCF Done: -2122.52193144 Eh
Zero-point correction 0.288733 Eh
Thermal correction to Energy 0.317050 Eh
Thermal correction to Enthalpy 0.317995 Eh
Thermal correction to Gibbs Free Energy 0.224958 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 -2122.296973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4877 -0.8303 7.1943 7.3933

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.7318 -180.9510 -185.3298 -6.1648 20.2121 0.5275

JOB |

Energies

Energy Value Units
SCF Done: -2122.52193144 Eh

Energy Value Units
HF -2122.5219314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4877 -0.8303 7.1943 7.3933

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.7318 -180.9510 -185.3298 -6.1648 20.2121 0.5275

JOB |

Energies

Energy Value Units
SCF Done: -2122.52193144 Eh

Energy Value Units
HF -2122.5219314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4877 -0.8303 7.1943 7.3933

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.7318 -180.9510 -185.3298 -6.1648 20.2121 0.5275

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2122.69678184 Eh

Energy Value Units
HF -2122.6967818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3383 -0.6485 6.9142 7.0724

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.2792 -179.6596 -183.8221 -5.7831 19.5674 0.5462

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