GENERAL INFO

Title: oryzalin_CONF8_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378808
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: -1536.78026448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3991 -0.5624 2.9757 3.8635

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4055 -168.0415 -144.8280 -3.2269 17.3224 -7.7723

JOB |

Energies

Energy Value Units
SCF Done: -1536.78026448 Eh
Zero-point correction 0.318032 Eh
Thermal correction to Energy 0.341953 Eh
Thermal correction to Enthalpy 0.342897 Eh
Thermal correction to Gibbs Free Energy 0.262925 Eh
Sum of electronic and zero-point Energies -1536.462233 Eh
Sum of electronic and thermal Energies -1536.438312 Eh
Sum of electronic and thermal Enthalpies -1536.437368 Eh
Sum of electronic and thermal Free Energies -1536.517339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3991 -0.5624 2.9757 3.8635

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4055 -168.0415 -144.8280 -3.2269 17.3224 -7.7723

JOB |

Energies

Energy Value Units
SCF Done: -1536.78026448 Eh

Energy Value Units
HF -1536.7802645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3991 -0.5624 2.9757 3.8635

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4055 -168.0415 -144.8280 -3.2269 17.3224 -7.7723

JOB |

Energies

Energy Value Units
SCF Done: -1536.78026448 Eh

Energy Value Units
HF -1536.7802645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3991 -0.5624 2.9757 3.8635

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4055 -168.0415 -144.8280 -3.2269 17.3224 -7.7723

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1536.91161689 Eh

Energy Value Units
HF -1536.9116169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3539 -0.5498 2.8981 3.7738

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7868 -166.3238 -143.6705 -3.1307 16.7819 -7.5998

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