GENERAL INFO

Title: halosulfuron-methyl_CONF6_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431323
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H15ClN6O7S
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: -2218.31878140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6523 2.4072 -1.6061 4.6598

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.5987 -168.9076 -175.8828 2.3485 9.0953 7.8996

JOB |

Energies

Energy Value Units
SCF Done: -2218.31878140 Eh
Zero-point correction 0.308775 Eh
Thermal correction to Energy 0.336302 Eh
Thermal correction to Enthalpy 0.337246 Eh
Thermal correction to Gibbs Free Energy 0.249021 Eh
Sum of electronic and zero-point Energies -2218.010006 Eh
Sum of electronic and thermal Energies -2217.982479 Eh
Sum of electronic and thermal Enthalpies -2217.981535 Eh
Sum of electronic and thermal Free Energies -2218.069760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6523 2.4072 -1.6061 4.6598

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.5987 -168.9076 -175.8828 2.3485 9.0953 7.8996

JOB |

Energies

Energy Value Units
SCF Done: -2218.31878140 Eh

Energy Value Units
HF -2218.3187814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6523 2.4072 -1.6061 4.6598

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.5987 -168.9076 -175.8828 2.3485 9.0953 7.8996

JOB |

Energies

Energy Value Units
SCF Done: -2218.31878140 Eh

Energy Value Units
HF -2218.3187814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6523 2.4072 -1.6061 4.6598

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.5987 -168.9076 -175.8828 2.3485 9.0953 7.8996

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2218.47758035 Eh

Energy Value Units
HF -2218.4775804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6824 2.3576 -1.4726 4.6137

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.7668 -168.0414 -174.9140 2.0130 8.7399 7.6832

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