GENERAL INFO

Title: propyrisulfuron_CONF7_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431053
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: -2238.73919786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5850 6.4256 -0.5778 9.9577

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.8423 -180.1158 -188.5242 13.8959 9.9430 1.1060

JOB |

Energies

Energy Value Units
SCF Done: -2238.73919786 Eh
Zero-point correction 0.357053 Eh
Thermal correction to Energy 0.385241 Eh
Thermal correction to Enthalpy 0.386185 Eh
Thermal correction to Gibbs Free Energy 0.296820 Eh
Sum of electronic and zero-point Energies -2238.382145 Eh
Sum of electronic and thermal Energies -2238.353957 Eh
Sum of electronic and thermal Enthalpies -2238.353012 Eh
Sum of electronic and thermal Free Energies -2238.442378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5850 6.4256 -0.5778 9.9577

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.8423 -180.1158 -188.5242 13.8959 9.9430 1.1060

JOB |

Energies

Energy Value Units
SCF Done: -2238.73919786 Eh

Energy Value Units
HF -2238.7391979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5850 6.4256 -0.5778 9.9577

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.8423 -180.1158 -188.5242 13.8959 9.9430 1.1060

JOB |

Energies

Energy Value Units
SCF Done: -2238.73919786 Eh

Energy Value Units
HF -2238.7391979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5850 6.4256 -0.5778 9.9577

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.8423 -180.1158 -188.5242 13.8959 9.9430 1.1060

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2238.89927848 Eh

Energy Value Units
HF -2238.8992785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6054 6.2527 -0.4286 9.8550

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.1250 -179.2289 -187.4093 13.4317 9.3830 1.0993

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