GENERAL INFO

Title: thifensulfuron-methyl_CONF31_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430860
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H13N5O6S2
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: -1986.99465191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0462 4.9279 -2.5156 5.5331

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9709 -158.5589 -160.0114 10.9512 -3.0117 0.3227

JOB |

Energies

Energy Value Units
SCF Done: -1986.99465191 Eh
Zero-point correction 0.269033 Eh
Thermal correction to Energy 0.293438 Eh
Thermal correction to Enthalpy 0.294382 Eh
Thermal correction to Gibbs Free Energy 0.211727 Eh
Sum of electronic and zero-point Energies -1986.725619 Eh
Sum of electronic and thermal Energies -1986.701214 Eh
Sum of electronic and thermal Enthalpies -1986.700270 Eh
Sum of electronic and thermal Free Energies -1986.782925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0462 4.9279 -2.5156 5.5331

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9709 -158.5589 -160.0114 10.9512 -3.0117 0.3227

JOB |

Energies

Energy Value Units
SCF Done: -1986.99465191 Eh

Energy Value Units
HF -1986.9946519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0462 4.9279 -2.5156 5.5331

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9709 -158.5589 -160.0114 10.9512 -3.0117 0.3227

JOB |

Energies

Energy Value Units
SCF Done: -1986.99465191 Eh

Energy Value Units
HF -1986.9946519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0462 4.9279 -2.5156 5.5331

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9709 -158.5589 -160.0114 10.9512 -3.0117 0.3227

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1987.14330663 Eh

Energy Value Units
HF -1987.1433066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1245 4.8098 -2.3747 5.3655

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0680 -157.3853 -158.8867 10.6460 -3.0715 0.3740

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