GENERAL INFO

Title: propyrisulfuron_CONF7_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/227283
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -2238.77713623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3515 11.4333 -1.3618 16.1689

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.4113 -174.2247 -188.2927 24.6314 11.4724 0.9037

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Energies

Energy Value Units
SCF Done: -2238.77713623 Eh
Zero-point correction 0.355715 Eh
Thermal correction to Energy 0.383820 Eh
Thermal correction to Enthalpy 0.384765 Eh
Thermal correction to Gibbs Free Energy 0.296234 Eh
Sum of electronic and zero-point Energies -2238.421422 Eh
Sum of electronic and thermal Energies -2238.393316 Eh
Sum of electronic and thermal Enthalpies -2238.392372 Eh
Sum of electronic and thermal Free Energies -2238.480903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3515 11.4333 -1.3618 16.1689

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.4113 -174.2247 -188.2927 24.6314 11.4724 0.9037

JOB |

Energies

Energy Value Units
SCF Done: -2238.77713623 Eh

Energy Value Units
HF -2238.7771362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3515 11.4333 -1.3618 16.1689

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.4113 -174.2247 -188.2927 24.6314 11.4724 0.9037

JOB |

Energies

Energy Value Units
SCF Done: -2238.77713623 Eh

Energy Value Units
HF -2238.7771362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3515 11.4333 -1.3618 16.1689

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.4113 -174.2247 -188.2927 24.6314 11.4724 0.9037

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2238.93381426 Eh

Energy Value Units
HF -2238.9338143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.4388 11.2695 -1.1592 16.0994

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.3935 -173.2671 -187.1570 24.1369 11.0033 0.8568

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