GENERAL INFO

Title: halosulfuron-methyl_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431325
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: -2218.31878131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6524 2.4075 -1.6050 4.6596

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.5961 -168.9256 -175.8761 2.3354 9.0939 7.9005

JOB |

Energies

Energy Value Units
SCF Done: -2218.31878131 Eh
Zero-point correction 0.308776 Eh
Thermal correction to Energy 0.336303 Eh
Thermal correction to Enthalpy 0.337247 Eh
Thermal correction to Gibbs Free Energy 0.249022 Eh
Sum of electronic and zero-point Energies -2218.010005 Eh
Sum of electronic and thermal Energies -2217.982478 Eh
Sum of electronic and thermal Enthalpies -2217.981534 Eh
Sum of electronic and thermal Free Energies -2218.069759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6524 2.4075 -1.6050 4.6596

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.5961 -168.9256 -175.8761 2.3354 9.0939 7.9005

JOB |

Energies

Energy Value Units
SCF Done: -2218.31878131 Eh

Energy Value Units
HF -2218.3187813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6524 2.4075 -1.6050 4.6596

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.5961 -168.9256 -175.8761 2.3354 9.0939 7.9005

JOB |

Energies

Energy Value Units
SCF Done: -2218.31878131 Eh

Energy Value Units
HF -2218.3187813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6524 2.4075 -1.6050 4.6596

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.5961 -168.9256 -175.8761 2.3354 9.0939 7.9005

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2218.47757511 Eh

Energy Value Units
HF -2218.4775751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6824 2.3578 -1.4715 4.6135

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.7643 -168.0589 -174.9076 2.0004 8.7382 7.6841

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