GENERAL INFO

Title: Terbufos_CONF563_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387818
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: -2042.34333223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1249 -1.5090 -1.2108 3.6753

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0551 -115.0321 -132.6533 -5.3656 -8.7332 2.0875

JOB |

Energies

Energy Value Units
SCF Done: -2042.34333223 Eh
Zero-point correction 0.298351 Eh
Thermal correction to Energy 0.319421 Eh
Thermal correction to Enthalpy 0.320365 Eh
Thermal correction to Gibbs Free Energy 0.246642 Eh
Sum of electronic and zero-point Energies -2042.044981 Eh
Sum of electronic and thermal Energies -2042.023912 Eh
Sum of electronic and thermal Enthalpies -2042.022967 Eh
Sum of electronic and thermal Free Energies -2042.096690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1249 -1.5090 -1.2108 3.6753

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0552 -115.0321 -132.6533 -5.3656 -8.7332 2.0875

JOB |

Energies

Energy Value Units
SCF Done: -2042.34333223 Eh

Energy Value Units
HF -2042.3433322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1249 -1.5090 -1.2108 3.6753

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0551 -115.0321 -132.6533 -5.3656 -8.7332 2.0875

JOB |

Energies

Energy Value Units
SCF Done: -2042.34333223 Eh

Energy Value Units
HF -2042.3433322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1249 -1.5090 -1.2108 3.6753

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0551 -115.0321 -132.6533 -5.3656 -8.7332 2.0875

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2042.42461593 Eh

Energy Value Units
HF -2042.4246159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0889 -1.4665 -1.3169 3.6642

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7268 -114.8941 -131.3802 -5.1562 -8.7743 1.8453

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