GENERAL INFO

Title: triflusulfuron-methyl_CONF37_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430785
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H19F3N6O6S
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: -2137.41556445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1522 2.3030 3.6094 4.7920

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.6623 -175.0238 -196.7221 -3.7180 25.8459 -2.5706

JOB |

Energies

Energy Value Units
SCF Done: -2137.41556445 Eh
Zero-point correction 0.380683 Eh
Thermal correction to Energy 0.412913 Eh
Thermal correction to Enthalpy 0.413857 Eh
Thermal correction to Gibbs Free Energy 0.313134 Eh
Sum of electronic and zero-point Energies -2137.034881 Eh
Sum of electronic and thermal Energies -2137.002651 Eh
Sum of electronic and thermal Enthalpies -2137.001707 Eh
Sum of electronic and thermal Free Energies -2137.102430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1522 2.3030 3.6094 4.7920

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.6623 -175.0238 -196.7221 -3.7180 25.8459 -2.5706

JOB |

Energies

Energy Value Units
SCF Done: -2137.41556445 Eh

Energy Value Units
HF -2137.4155644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1522 2.3030 3.6094 4.7920

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.6623 -175.0238 -196.7221 -3.7180 25.8459 -2.5706

JOB |

Energies

Energy Value Units
SCF Done: -2137.41556445 Eh

Energy Value Units
HF -2137.4155644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1522 2.3030 3.6094 4.7920

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.6623 -175.0238 -196.7221 -3.7180 25.8459 -2.5706

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2137.59033634 Eh

Energy Value Units
HF -2137.5903363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9752 2.3717 3.4631 4.6389

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.6233 -174.7458 -195.5233 -3.3652 24.9289 -2.5300

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