GENERAL INFO

Title: oryzalin_CONF17_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378801
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H18N4O6S
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: -1536.80565626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3236 -0.0970 -5.5762 8.4316

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2470 -172.9253 -143.7015 -6.1838 -21.8084 12.9809

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Energies

Energy Value Units
SCF Done: -1536.80565626 Eh
Zero-point correction 0.316983 Eh
Thermal correction to Energy 0.340622 Eh
Thermal correction to Enthalpy 0.341566 Eh
Thermal correction to Gibbs Free Energy 0.262504 Eh
Sum of electronic and zero-point Energies -1536.488673 Eh
Sum of electronic and thermal Energies -1536.465034 Eh
Sum of electronic and thermal Enthalpies -1536.464090 Eh
Sum of electronic and thermal Free Energies -1536.543152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3236 -0.0970 -5.5762 8.4316

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2470 -172.9253 -143.7015 -6.1838 -21.8084 12.9809

JOB |

Energies

Energy Value Units
SCF Done: -1536.80565626 Eh

Energy Value Units
HF -1536.8056563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3236 -0.0970 -5.5762 8.4316

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2470 -172.9253 -143.7015 -6.1838 -21.8084 12.9809

JOB |

Energies

Energy Value Units
SCF Done: -1536.80565626 Eh

Energy Value Units
HF -1536.8056563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3236 -0.0970 -5.5762 8.4316

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2470 -172.9253 -143.7015 -6.1838 -21.8084 12.9809

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1536.93332169 Eh

Energy Value Units
HF -1536.9333217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0668 -0.1067 -5.4550 8.1593

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9000 -171.4499 -142.7267 -6.1927 -21.4630 12.8152

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