GENERAL INFO

Title: Phorate_CONF798_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388063
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: -1963.68459559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4344 2.0516 -0.0060 2.5034

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0862 -103.2429 -118.3612 -3.9060 -1.5364 -0.2855

JOB |

Energies

Energy Value Units
SCF Done: -1963.68459559 Eh
Zero-point correction 0.242233 Eh
Thermal correction to Energy 0.261031 Eh
Thermal correction to Enthalpy 0.261975 Eh
Thermal correction to Gibbs Free Energy 0.191514 Eh
Sum of electronic and zero-point Energies -1963.442362 Eh
Sum of electronic and thermal Energies -1963.423565 Eh
Sum of electronic and thermal Enthalpies -1963.422620 Eh
Sum of electronic and thermal Free Energies -1963.493081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4344 2.0517 -0.0060 2.5034

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0862 -103.2429 -118.3612 -3.9060 -1.5364 -0.2855

JOB |

Energies

Energy Value Units
SCF Done: -1963.68459559 Eh

Energy Value Units
HF -1963.6845956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4344 2.0516 -0.0060 2.5034

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0862 -103.2429 -118.3612 -3.9060 -1.5364 -0.2855

JOB |

Energies

Energy Value Units
SCF Done: -1963.68459559 Eh

Energy Value Units
HF -1963.6845956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4344 2.0516 -0.0060 2.5034

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0862 -103.2429 -118.3612 -3.9060 -1.5364 -0.2855

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1963.76084641 Eh

Energy Value Units
HF -1963.7608464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4662 1.9797 -0.1641 2.4690

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5840 -102.8684 -117.2269 -3.8244 -1.7089 -0.2683

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