GENERAL INFO

Title: oryzalin_CONF30_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378810
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

JOB |

Energies

Energy Value Units
SCF Done: -1536.77879019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6227 -0.7151 3.5811 5.8911

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7768 -167.5210 -141.3529 -3.2268 16.3379 -8.5047

JOB |

Energies

Energy Value Units
SCF Done: -1536.77879019 Eh
Zero-point correction 0.318230 Eh
Thermal correction to Energy 0.341964 Eh
Thermal correction to Enthalpy 0.342908 Eh
Thermal correction to Gibbs Free Energy 0.263672 Eh
Sum of electronic and zero-point Energies -1536.460561 Eh
Sum of electronic and thermal Energies -1536.436826 Eh
Sum of electronic and thermal Enthalpies -1536.435882 Eh
Sum of electronic and thermal Free Energies -1536.515118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6227 -0.7151 3.5811 5.8911

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7768 -167.5210 -141.3529 -3.2268 16.3379 -8.5047

JOB |

Energies

Energy Value Units
SCF Done: -1536.77879019 Eh

Energy Value Units
HF -1536.7787902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6227 -0.7151 3.5811 5.8911

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7768 -167.5210 -141.3529 -3.2268 16.3379 -8.5047

JOB |

Energies

Energy Value Units
SCF Done: -1536.77879019 Eh

Energy Value Units
HF -1536.7787902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6227 -0.7151 3.5811 5.8911

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7768 -167.5210 -141.3529 -3.2268 16.3379 -8.5047

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1536.91121710 Eh

Energy Value Units
HF -1536.9112171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3810 -0.7005 3.4884 5.6439

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5458 -165.8584 -140.3862 -3.1739 16.0114 -8.2998

Report data Creative Commons License
This HTML file Creative Commons License