GENERAL INFO

Title: Quinalphos_CONF7_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387870
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H15N2O3PS
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: -1541.41237274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9870 0.6285 -0.9008 1.4767

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8788 -119.0676 -135.2507 11.1305 3.9340 -0.1060

JOB |

Energies

Energy Value Units
SCF Done: -1541.41237274 Eh
Zero-point correction 0.263308 Eh
Thermal correction to Energy 0.282117 Eh
Thermal correction to Enthalpy 0.283061 Eh
Thermal correction to Gibbs Free Energy 0.213988 Eh
Sum of electronic and zero-point Energies -1541.149064 Eh
Sum of electronic and thermal Energies -1541.130255 Eh
Sum of electronic and thermal Enthalpies -1541.129311 Eh
Sum of electronic and thermal Free Energies -1541.198385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9870 0.6285 -0.9008 1.4767

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8788 -119.0676 -135.2507 11.1305 3.9340 -0.1060

JOB |

Energies

Energy Value Units
SCF Done: -1541.41237274 Eh

Energy Value Units
HF -1541.4123727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9870 0.6285 -0.9008 1.4767

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8788 -119.0676 -135.2507 11.1305 3.9340 -0.1060

JOB |

Energies

Energy Value Units
SCF Done: -1541.41237274 Eh

Energy Value Units
HF -1541.4123727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9870 0.6285 -0.9008 1.4767

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8788 -119.0676 -135.2507 11.1305 3.9340 -0.1060

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1541.50861353 Eh

Energy Value Units
HF -1541.5086135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8213 0.5998 -1.0975 1.4962

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0169 -118.7303 -134.2494 10.7028 4.3997 -0.2695

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