GENERAL INFO

Title: iprobenfos_CONF235_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398486
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
0.8624 -0.6449 -0.6949 1.2816

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4481 -121.4139 -127.5927 7.3951 -2.7010 1.7617

JOB |

Energies

Energy Value Units
SCF Done: -1473.64516883 Eh
Zero-point correction 0.324194 Eh
Thermal correction to Energy 0.344820 Eh
Thermal correction to Enthalpy 0.345765 Eh
Thermal correction to Gibbs Free Energy 0.273296 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 -1473.371873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8624 -0.6449 -0.6949 1.2816

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4481 -121.4139 -127.5927 7.3951 -2.7010 1.7617

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
0.8624 -0.6449 -0.6949 1.2816

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4482 -121.4139 -127.5927 7.3951 -2.7010 1.7617

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
0.8624 -0.6449 -0.6949 1.2816

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4482 -121.4139 -127.5927 7.3951 -2.7010 1.7617

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1473.73626644 Eh

Energy Value Units
HF -1473.7362664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7092 -0.5360 -0.7787 1.1818

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4207 -120.8556 -126.9082 6.8710 -2.3624 1.5425

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