GENERAL INFO

Title: Terbufos_CONF275_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387821
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
-1.1538 1.3293 0.6171 1.8652

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2821 -116.4235 -133.1762 3.1236 2.8134 -2.1262

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 0.246025 Eh
Sum of electronic and zero-point Energies -2042.045002 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 -2042.097374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1538 1.3293 0.6171 1.8652

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2821 -116.4235 -133.1762 3.1236 2.8134 -2.1262

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
-1.1538 1.3293 0.6171 1.8652

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2821 -116.4235 -133.1762 3.1236 2.8134 -2.1262

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
-1.1538 1.3293 0.6171 1.8652

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2821 -116.4235 -133.1762 3.1236 2.8134 -2.1262

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2042.42362006 Eh

Energy Value Units
HF -2042.4236201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1562 1.2591 0.4369 1.7644

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8872 -116.0943 -132.1240 3.0332 3.0702 -2.1145

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