GENERAL INFO

Title: mesosulfuron-methyl_CONF281_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431189
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H21N5O9S2
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: -2408.10648463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7329 1.8023 -3.6583 5.5286

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.5967 -199.5107 -213.9470 25.6343 10.3716 -12.9389

JOB |

Energies

Energy Value Units
SCF Done: -2408.10648463 Eh
Zero-point correction 0.402616 Eh
Thermal correction to Energy 0.435551 Eh
Thermal correction to Enthalpy 0.436495 Eh
Thermal correction to Gibbs Free Energy 0.334649 Eh
Sum of electronic and zero-point Energies -2407.703868 Eh
Sum of electronic and thermal Energies -2407.670934 Eh
Sum of electronic and thermal Enthalpies -2407.669990 Eh
Sum of electronic and thermal Free Energies -2407.771836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7329 1.8023 -3.6583 5.5286

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.5967 -199.5107 -213.9470 25.6343 10.3716 -12.9389

JOB |

Energies

Energy Value Units
SCF Done: -2408.10648463 Eh

Energy Value Units
HF -2408.1064846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7329 1.8023 -3.6583 5.5286

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.5967 -199.5107 -213.9470 25.6343 10.3716 -12.9389

JOB |

Energies

Energy Value Units
SCF Done: -2408.10648463 Eh

Energy Value Units
HF -2408.1064846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7329 1.8023 -3.6583 5.5286

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.5967 -199.5107 -213.9470 25.6343 10.3716 -12.9389

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2408.32578910 Eh

Energy Value Units
HF -2408.3257891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7658 1.7799 -3.5534 5.4750

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.8572 -198.1108 -212.1393 24.7601 10.0706 -12.6538

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