GENERAL INFO

Title: mesosulfuron-methyl_CONF286_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/227446
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: -2408.10648468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7330 1.8068 -3.6587 5.5304

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.5964 -199.4944 -213.9568 -25.6468 -10.3688 -12.9376

JOB |

Energies

Energy Value Units
SCF Done: -2408.10648468 Eh
Zero-point correction 0.402616 Eh
Thermal correction to Energy 0.435550 Eh
Thermal correction to Enthalpy 0.436494 Eh
Thermal correction to Gibbs Free Energy 0.334654 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 -2407.771830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7330 1.8068 -3.6587 5.5304

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.5964 -199.4944 -213.9568 -25.6468 -10.3688 -12.9376

JOB |

Energies

Energy Value Units
SCF Done: -2408.10648468 Eh

Energy Value Units
HF -2408.1064847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7330 1.8068 -3.6587 5.5304

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.5964 -199.4944 -213.9568 -25.6468 -10.3688 -12.9376

JOB |

Energies

Energy Value Units
SCF Done: -2408.10648468 Eh

Energy Value Units
HF -2408.1064847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7330 1.8068 -3.6587 5.5304

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.5964 -199.4944 -213.9568 -25.6468 -10.3688 -12.9376

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2408.32578532 Eh

Energy Value Units
HF -2408.3257853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7659 1.7843 -3.5538 5.4767

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.8566 -198.0949 -212.1489 -24.7721 -10.0679 -12.6524

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