GENERAL INFO

Title: triasulfuron_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430829
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H16ClN5O5S
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: -2051.80209601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4837 5.4681 1.4494 5.6776

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4281 -163.3280 -167.0877 17.8614 3.2187 3.5223

JOB |

Energies

Energy Value Units
SCF Done: -2051.80209601 Eh
Zero-point correction 0.311861 Eh
Thermal correction to Energy 0.336903 Eh
Thermal correction to Enthalpy 0.337847 Eh
Thermal correction to Gibbs Free Energy 0.253998 Eh
Sum of electronic and zero-point Energies -2051.490235 Eh
Sum of electronic and thermal Energies -2051.465193 Eh
Sum of electronic and thermal Enthalpies -2051.464249 Eh
Sum of electronic and thermal Free Energies -2051.548098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4837 5.4681 1.4494 5.6776

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4281 -163.3280 -167.0877 17.8614 3.2187 3.5223

JOB |

Energies

Energy Value Units
SCF Done: -2051.80209601 Eh

Energy Value Units
HF -2051.802096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4837 5.4681 1.4494 5.6776

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4281 -163.3280 -167.0877 17.8614 3.2187 3.5223

JOB |

Energies

Energy Value Units
SCF Done: -2051.80209601 Eh

Energy Value Units
HF -2051.802096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4837 5.4681 1.4494 5.6776

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4281 -163.3280 -167.0877 17.8614 3.2187 3.5223

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2051.94490008 Eh

Energy Value Units
HF -2051.9449001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6942 5.2476 1.4883 5.4985

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7846 -162.5315 -165.8697 17.2090 3.0263 3.3561

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