GENERAL INFO

Title: Terbufos_CONF268_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387822
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: -2042.34339877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1539 1.3294 0.6173 1.8655

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2822 -116.4242 -133.1760 3.1231 2.8132 -2.1250

JOB |

Energies

Energy Value Units
SCF Done: -2042.34339877 Eh
Zero-point correction 0.298397 Eh
Thermal correction to Energy 0.319512 Eh
Thermal correction to Enthalpy 0.320457 Eh
Thermal correction to Gibbs Free Energy 0.246026 Eh
Sum of electronic and zero-point Energies -2042.045001 Eh
Sum of electronic and thermal Energies -2042.023886 Eh
Sum of electronic and thermal Enthalpies -2042.022942 Eh
Sum of electronic and thermal Free Energies -2042.097373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1539 1.3294 0.6173 1.8655

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2821 -116.4242 -133.1760 3.1231 2.8132 -2.1250

JOB |

Energies

Energy Value Units
SCF Done: -2042.34339877 Eh

Energy Value Units
HF -2042.3433988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1539 1.3294 0.6173 1.8655

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2822 -116.4242 -133.1760 3.1231 2.8132 -2.1250

JOB |

Energies

Energy Value Units
SCF Done: -2042.34339877 Eh

Energy Value Units
HF -2042.3433988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1539 1.3294 0.6173 1.8655

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2822 -116.4242 -133.1760 3.1231 2.8132 -2.1250

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2042.42362029 Eh

Energy Value Units
HF -2042.4236203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1563 1.2593 0.4371 1.7647

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8873 -116.0949 -132.1237 3.0327 3.0701 -2.1135

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