GENERAL INFO

Title: Quinalphos_CONF17_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387873
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: -1541.41193970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9903 0.7702 -0.9030 1.5458

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0981 -118.0362 -134.9364 11.2466 4.5771 1.0879

JOB |

Energies

Energy Value Units
SCF Done: -1541.41193970 Eh
Zero-point correction 0.263195 Eh
Thermal correction to Energy 0.282090 Eh
Thermal correction to Enthalpy 0.283034 Eh
Thermal correction to Gibbs Free Energy 0.213491 Eh
Sum of electronic and zero-point Energies -1541.148744 Eh
Sum of electronic and thermal Energies -1541.129850 Eh
Sum of electronic and thermal Enthalpies -1541.128906 Eh
Sum of electronic and thermal Free Energies -1541.198449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9903 0.7702 -0.9030 1.5458

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0981 -118.0362 -134.9364 11.2466 4.5771 1.0879

JOB |

Energies

Energy Value Units
SCF Done: -1541.41193970 Eh

Energy Value Units
HF -1541.4119397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9903 0.7702 -0.9030 1.5458

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0981 -118.0362 -134.9364 11.2466 4.5771 1.0879

JOB |

Energies

Energy Value Units
SCF Done: -1541.41193970 Eh

Energy Value Units
HF -1541.4119397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9903 0.7702 -0.9030 1.5458

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0981 -118.0362 -134.9364 11.2466 4.5771 1.0879

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1541.50825051 Eh

Energy Value Units
HF -1541.5082505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7905 0.7369 -1.0921 1.5364

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0517 -117.7464 -133.9391 10.8125 4.9295 0.9106

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