GENERAL INFO

Title: oryzalin_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378811
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: -1536.78025356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0125 -0.6124 -2.9410 3.6159

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8870 -165.2939 -146.9067 -6.5563 -15.7614 9.6701

JOB |

Energies

Energy Value Units
SCF Done: -1536.78025356 Eh
Zero-point correction 0.318185 Eh
Thermal correction to Energy 0.341974 Eh
Thermal correction to Enthalpy 0.342918 Eh
Thermal correction to Gibbs Free Energy 0.263291 Eh
Sum of electronic and zero-point Energies -1536.462068 Eh
Sum of electronic and thermal Energies -1536.438280 Eh
Sum of electronic and thermal Enthalpies -1536.437336 Eh
Sum of electronic and thermal Free Energies -1536.516963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0125 -0.6124 -2.9410 3.6159

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8870 -165.2939 -146.9067 -6.5563 -15.7614 9.6701

JOB |

Energies

Energy Value Units
SCF Done: -1536.78025356 Eh

Energy Value Units
HF -1536.7802536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0125 -0.6124 -2.9410 3.6159

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8870 -165.2939 -146.9067 -6.5563 -15.7614 9.6701

JOB |

Energies

Energy Value Units
SCF Done: -1536.78025356 Eh

Energy Value Units
HF -1536.7802536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0125 -0.6124 -2.9410 3.6159

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8870 -165.2939 -146.9067 -6.5563 -15.7614 9.6701

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1536.91137807 Eh

Energy Value Units
HF -1536.9113781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9648 -0.6053 -2.8527 3.5163

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2943 -163.6079 -145.6875 -6.3348 -15.2941 9.4592

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