GENERAL INFO

Title: Temephos_CONF406_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387835
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H20O6P2S3
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: -2950.96475179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 -0.3277 0.0001 0.3277

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.5891 -206.2838 -191.8159 -0.0053 9.1216 -0.0045

JOB |

Energies

Energy Value Units
SCF Done: -2950.96475179 Eh
Zero-point correction 0.348474 Eh
Thermal correction to Energy 0.378730 Eh
Thermal correction to Enthalpy 0.379674 Eh
Thermal correction to Gibbs Free Energy 0.283167 Eh
Sum of electronic and zero-point Energies -2950.616278 Eh
Sum of electronic and thermal Energies -2950.586022 Eh
Sum of electronic and thermal Enthalpies -2950.585078 Eh
Sum of electronic and thermal Free Energies -2950.681584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 -0.3277 0.0001 0.3277

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.5891 -206.2838 -191.8159 -0.0054 9.1216 -0.0045

JOB |

Energies

Energy Value Units
SCF Done: -2950.96475179 Eh

Energy Value Units
HF -2950.9647518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 -0.3277 0.0001 0.3277

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.5891 -206.2838 -191.8159 -0.0053 9.1216 -0.0045

JOB |

Energies

Energy Value Units
SCF Done: -2950.96475179 Eh

Energy Value Units
HF -2950.9647518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 -0.3277 0.0001 0.3277

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.5891 -206.2838 -191.8159 -0.0053 9.1216 -0.0045

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2951.12993471 Eh

Energy Value Units
HF -2951.1299347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 -0.5111 -0.0000 0.5111

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.3272 -204.9324 -190.6309 -0.0048 7.0142 -0.0040

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