GENERAL INFO

Title: Terbufos_CONF507_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387819
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H21O2PS3
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: -2042.34323314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8888 1.4985 0.9297 1.9748

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6744 -116.6362 -132.7110 -3.4182 -3.5328 1.2859

JOB |

Energies

Energy Value Units
SCF Done: -2042.34323314 Eh
Zero-point correction 0.298290 Eh
Thermal correction to Energy 0.319470 Eh
Thermal correction to Enthalpy 0.320414 Eh
Thermal correction to Gibbs Free Energy 0.245577 Eh
Sum of electronic and zero-point Energies -2042.044943 Eh
Sum of electronic and thermal Energies -2042.023763 Eh
Sum of electronic and thermal Enthalpies -2042.022819 Eh
Sum of electronic and thermal Free Energies -2042.097656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8888 1.4985 0.9297 1.9748

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6744 -116.6362 -132.7110 -3.4182 -3.5328 1.2859

JOB |

Energies

Energy Value Units
SCF Done: -2042.34323314 Eh

Energy Value Units
HF -2042.3432331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8888 1.4985 0.9297 1.9748

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6744 -116.6362 -132.7110 -3.4182 -3.5328 1.2859

JOB |

Energies

Energy Value Units
SCF Done: -2042.34323314 Eh

Energy Value Units
HF -2042.3432331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8888 1.4985 0.9297 1.9748

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6744 -116.6362 -132.7110 -3.4182 -3.5328 1.2859

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2042.42345297 Eh

Energy Value Units
HF -2042.423453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9376 1.4477 0.7438 1.8783

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1985 -116.2668 -131.5806 -3.2707 -3.6806 1.1666

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