GENERAL INFO

Title: thifensulfuron_methyl_CONF30_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/227155
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: -1986.99465158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0481 4.9275 -2.5126 5.5313

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9433 -158.5572 -160.0276 10.9519 -3.0227 0.3235

JOB |

Energies

Energy Value Units
SCF Done: -1986.99465158 Eh
Zero-point correction 0.269036 Eh
Thermal correction to Energy 0.293439 Eh
Thermal correction to Enthalpy 0.294383 Eh
Thermal correction to Gibbs Free Energy 0.211759 Eh
Sum of electronic and zero-point Energies -1986.725616 Eh
Sum of electronic and thermal Energies -1986.701212 Eh
Sum of electronic and thermal Enthalpies -1986.700268 Eh
Sum of electronic and thermal Free Energies -1986.782892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0481 4.9275 -2.5126 5.5313

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9433 -158.5572 -160.0276 10.9519 -3.0227 0.3235

JOB |

Energies

Energy Value Units
SCF Done: -1986.99465158 Eh

Energy Value Units
HF -1986.9946516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0481 4.9275 -2.5126 5.5313

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9433 -158.5572 -160.0276 10.9519 -3.0227 0.3235

JOB |

Energies

Energy Value Units
SCF Done: -1986.99465158 Eh

Energy Value Units
HF -1986.9946516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0481 4.9275 -2.5126 5.5313

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9433 -158.5572 -160.0276 10.9519 -3.0227 0.3235

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1987.14330531 Eh

Energy Value Units
HF -1987.1433053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1259 4.8091 -2.3721 5.3638

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0452 -157.3836 -158.9015 10.6476 -3.0810 0.3750

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