GENERAL INFO

Title: Acephate_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388856
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C4H10NO3PS
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1178.71954465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4708 -3.8838 -3.9865 5.5855

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9765 -63.3077 -84.5696 6.9502 2.5733 1.2406

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Energies

Energy Value Units
SCF Done: -1178.71954465 Eh
Zero-point correction 0.150944 Eh
Thermal correction to Energy 0.164665 Eh
Thermal correction to Enthalpy 0.165609 Eh
Thermal correction to Gibbs Free Energy 0.107739 Eh
Sum of electronic and zero-point Energies -1178.568600 Eh
Sum of electronic and thermal Energies -1178.554880 Eh
Sum of electronic and thermal Enthalpies -1178.553936 Eh
Sum of electronic and thermal Free Energies -1178.611805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4708 -3.8838 -3.9865 5.5855

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9765 -63.3077 -84.5696 6.9502 2.5733 1.2406

JOB |

Energies

Energy Value Units
SCF Done: -1178.71954465 Eh

Energy Value Units
HF -1178.7195446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4708 -3.8838 -3.9865 5.5855

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9766 -63.3077 -84.5695 6.9502 2.5733 1.2406

JOB |

Energies

Energy Value Units
SCF Done: -1178.71954465 Eh

Energy Value Units
HF -1178.7195446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4708 -3.8838 -3.9865 5.5855

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9766 -63.3077 -84.5695 6.9502 2.5733 1.2406

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1178.78722206 Eh

Energy Value Units
HF -1178.7872221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4373 -3.8753 -4.0476 5.6207

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0272 -62.7222 -83.6082 6.8967 2.4266 1.4549

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