GENERAL INFO

Title: triasulfuron_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430830
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: -2051.80209583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4836 5.4664 1.4480 5.6756

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4552 -163.3324 -167.0660 -17.8636 -3.2353 3.5177

JOB |

Energies

Energy Value Units
SCF Done: -2051.80209583 Eh
Zero-point correction 0.311863 Eh
Thermal correction to Energy 0.336905 Eh
Thermal correction to Enthalpy 0.337849 Eh
Thermal correction to Gibbs Free Energy 0.254004 Eh
Sum of electronic and zero-point Energies -2051.490233 Eh
Sum of electronic and thermal Energies -2051.465191 Eh
Sum of electronic and thermal Enthalpies -2051.464247 Eh
Sum of electronic and thermal Free Energies -2051.548092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4836 5.4664 1.4480 5.6756

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4552 -163.3324 -167.0660 -17.8636 -3.2353 3.5177

JOB |

Energies

Energy Value Units
SCF Done: -2051.80209583 Eh

Energy Value Units
HF -2051.8020958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4836 5.4664 1.4480 5.6756

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4552 -163.3324 -167.0660 -17.8636 -3.2353 3.5177

JOB |

Energies

Energy Value Units
SCF Done: -2051.80209583 Eh

Energy Value Units
HF -2051.8020958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4836 5.4664 1.4480 5.6756

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4552 -163.3324 -167.0660 -17.8636 -3.2353 3.5177

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2051.94490044 Eh

Energy Value Units
HF -2051.9449004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6945 5.2459 1.4875 5.4967

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8082 -162.5357 -165.8498 -17.2114 -3.0405 3.3513

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