GENERAL INFO

Title: iprobenfos_CONF333_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398484
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H21O3PS
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: -1473.64516883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8611 -0.6473 -0.6975 1.2833

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4435 -121.4191 -127.5922 7.4001 -2.6961 1.7598

JOB |

Energies

Energy Value Units
SCF Done: -1473.64516883 Eh
Zero-point correction 0.324194 Eh
Thermal correction to Energy 0.344821 Eh
Thermal correction to Enthalpy 0.345765 Eh
Thermal correction to Gibbs Free Energy 0.273292 Eh
Sum of electronic and zero-point Energies -1473.320975 Eh
Sum of electronic and thermal Energies -1473.300348 Eh
Sum of electronic and thermal Enthalpies -1473.299404 Eh
Sum of electronic and thermal Free Energies -1473.371877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8611 -0.6473 -0.6974 1.2833

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4435 -121.4191 -127.5922 7.4001 -2.6961 1.7598

JOB |

Energies

Energy Value Units
SCF Done: -1473.64516883 Eh

Energy Value Units
HF -1473.6451688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8611 -0.6473 -0.6975 1.2833

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4435 -121.4191 -127.5922 7.4001 -2.6961 1.7598

JOB |

Energies

Energy Value Units
SCF Done: -1473.64516883 Eh

Energy Value Units
HF -1473.6451688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8611 -0.6473 -0.6975 1.2833

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4435 -121.4191 -127.5922 7.4001 -2.6961 1.7598

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1473.73626679 Eh

Energy Value Units
HF -1473.7362668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7078 -0.5383 -0.7811 1.1836

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4160 -120.8602 -126.9081 6.8758 -2.3580 1.5409

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