GENERAL INFO

Title: oryzalin_CONF9_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378807
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: -1536.77935560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0703 -0.8258 -2.7688 3.5545

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7989 -164.3677 -146.1133 -4.8355 -16.5182 11.2070

JOB |

Energies

Energy Value Units
SCF Done: -1536.77935560 Eh
Zero-point correction 0.317758 Eh
Thermal correction to Energy 0.341800 Eh
Thermal correction to Enthalpy 0.342744 Eh
Thermal correction to Gibbs Free Energy 0.262224 Eh
Sum of electronic and zero-point Energies -1536.461598 Eh
Sum of electronic and thermal Energies -1536.437556 Eh
Sum of electronic and thermal Enthalpies -1536.436612 Eh
Sum of electronic and thermal Free Energies -1536.517131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0703 -0.8258 -2.7688 3.5545

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7989 -164.3677 -146.1133 -4.8355 -16.5182 11.2070

JOB |

Energies

Energy Value Units
SCF Done: -1536.77935560 Eh

Energy Value Units
HF -1536.7793556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0703 -0.8258 -2.7688 3.5545

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7989 -164.3677 -146.1133 -4.8355 -16.5182 11.2070

JOB |

Energies

Energy Value Units
SCF Done: -1536.77935560 Eh

Energy Value Units
HF -1536.7793556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0703 -0.8258 -2.7688 3.5545

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7989 -164.3677 -146.1133 -4.8355 -16.5182 11.2070

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1536.91068477 Eh

Energy Value Units
HF -1536.9106848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0198 -0.7975 -2.7064 3.4699

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1860 -162.6964 -144.9411 -4.6883 -15.9769 10.9474

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