GENERAL INFO

Title: propyrisulfuron_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/227307
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H18ClN7O5S
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: -2238.74023158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3302 5.7029 -0.6200 10.1144

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.9613 -180.3343 -187.7235 10.0364 10.3740 0.6041

JOB |

Energies

Energy Value Units
SCF Done: -2238.74023158 Eh
Zero-point correction 0.357104 Eh
Thermal correction to Energy 0.385264 Eh
Thermal correction to Enthalpy 0.386208 Eh
Thermal correction to Gibbs Free Energy 0.297027 Eh
Sum of electronic and zero-point Energies -2238.383128 Eh
Sum of electronic and thermal Energies -2238.354967 Eh
Sum of electronic and thermal Enthalpies -2238.354023 Eh
Sum of electronic and thermal Free Energies -2238.443204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3302 5.7029 -0.6200 10.1144

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.9613 -180.3343 -187.7235 10.0364 10.3740 0.6041

JOB |

Energies

Energy Value Units
SCF Done: -2238.74023158 Eh

Energy Value Units
HF -2238.7402316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3302 5.7029 -0.6200 10.1144

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.9613 -180.3343 -187.7235 10.0364 10.3740 0.6041

JOB |

Energies

Energy Value Units
SCF Done: -2238.74023158 Eh

Energy Value Units
HF -2238.7402316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3302 5.7029 -0.6200 10.1144

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.9613 -180.3343 -187.7235 10.0364 10.3740 0.6041

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2238.90017844 Eh

Energy Value Units
HF -2238.9001784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3323 5.5191 -0.4817 10.0060

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.1494 -179.4478 -186.6226 9.7016 9.8411 0.5782

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