GENERAL INFO

Title: Phorate_CONF689_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388066
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C7H17O2PS3
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: -1963.68568802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7865 1.5809 0.3001 2.4043

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7228 -101.8315 -118.9926 3.7781 1.6181 -0.0516

JOB |

Energies

Energy Value Units
SCF Done: -1963.68568802 Eh
Zero-point correction 0.242211 Eh
Thermal correction to Energy 0.260938 Eh
Thermal correction to Enthalpy 0.261882 Eh
Thermal correction to Gibbs Free Energy 0.190796 Eh
Sum of electronic and zero-point Energies -1963.443477 Eh
Sum of electronic and thermal Energies -1963.424750 Eh
Sum of electronic and thermal Enthalpies -1963.423806 Eh
Sum of electronic and thermal Free Energies -1963.494892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7865 1.5809 0.3001 2.4043

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7228 -101.8315 -118.9926 3.7781 1.6181 -0.0516

JOB |

Energies

Energy Value Units
SCF Done: -1963.68568802 Eh

Energy Value Units
HF -1963.685688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7865 1.5809 0.3001 2.4043

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7228 -101.8315 -118.9926 3.7781 1.6181 -0.0516

JOB |

Energies

Energy Value Units
SCF Done: -1963.68568802 Eh

Energy Value Units
HF -1963.685688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7865 1.5809 0.3001 2.4043

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7228 -101.8315 -118.9926 3.7781 1.6181 -0.0516

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1963.76198907 Eh

Energy Value Units
HF -1963.7619891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8011 1.5209 0.1446 2.3618

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1799 -101.4757 -117.8519 3.6553 1.8134 -0.0508

Report data Creative Commons License
This HTML file Creative Commons License