GENERAL INFO

Title: Ethion_CONF161_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388474
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H22O4P2S4
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: -2933.10646682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7163 2.9552 -0.5625 3.4634

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6140 -152.9322 -168.4950 -7.1122 14.6060 3.9757

JOB |

Energies

Energy Value Units
SCF Done: -2933.10646682 Eh
Zero-point correction 0.323089 Eh
Thermal correction to Energy 0.349725 Eh
Thermal correction to Enthalpy 0.350669 Eh
Thermal correction to Gibbs Free Energy 0.262234 Eh
Sum of electronic and zero-point Energies -2932.783378 Eh
Sum of electronic and thermal Energies -2932.756742 Eh
Sum of electronic and thermal Enthalpies -2932.755798 Eh
Sum of electronic and thermal Free Energies -2932.844233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7163 2.9552 -0.5625 3.4634

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6140 -152.9322 -168.4950 -7.1122 14.6060 3.9757

JOB |

Energies

Energy Value Units
SCF Done: -2933.10646682 Eh

Energy Value Units
HF -2933.1064668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7163 2.9552 -0.5625 3.4634

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6140 -152.9322 -168.4950 -7.1122 14.6060 3.9757

JOB |

Energies

Energy Value Units
SCF Done: -2933.10646682 Eh

Energy Value Units
HF -2933.1064668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7163 2.9552 -0.5625 3.4634

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6140 -152.9322 -168.4950 -7.1122 14.6060 3.9757

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2933.23218658 Eh

Energy Value Units
HF -2933.2321866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5801 3.0494 -0.3114 3.4486

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5850 -152.2090 -166.7888 -7.1199 14.3788 3.8190

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