GENERAL INFO

Title: mesosulfuron-methyl_CONF280_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431190
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: -2408.10648467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7336 1.8057 -3.6592 5.5308

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.6030 -199.4966 -213.9520 25.6463 10.3686 -12.9333

JOB |

Energies

Energy Value Units
SCF Done: -2408.10648467 Eh
Zero-point correction 0.402617 Eh
Thermal correction to Energy 0.435551 Eh
Thermal correction to Enthalpy 0.436495 Eh
Thermal correction to Gibbs Free Energy 0.334652 Eh
Sum of electronic and zero-point Energies -2407.703868 Eh
Sum of electronic and thermal Energies -2407.670933 Eh
Sum of electronic and thermal Enthalpies -2407.669989 Eh
Sum of electronic and thermal Free Energies -2407.771833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7336 1.8057 -3.6592 5.5308

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.6030 -199.4966 -213.9520 25.6463 10.3686 -12.9333

JOB |

Energies

Energy Value Units
SCF Done: -2408.10648467 Eh

Energy Value Units
HF -2408.1064847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7336 1.8057 -3.6592 5.5308

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.6030 -199.4966 -213.9520 25.6463 10.3686 -12.9333

JOB |

Energies

Energy Value Units
SCF Done: -2408.10648467 Eh

Energy Value Units
HF -2408.1064847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7336 1.8057 -3.6592 5.5308

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.6030 -199.4966 -213.9520 25.6463 10.3686 -12.9333

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2408.32578515 Eh

Energy Value Units
HF -2408.3257852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7665 1.7832 -3.5542 5.4771

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.8629 -198.0970 -212.1442 24.7715 10.0676 -12.6483

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