GENERAL INFO

Title: Temephos_CONF294_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387837
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: -2950.96409302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5520 -1.6538 0.9918 2.0059

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2435 -191.7992 -192.6392 2.5660 -2.6672 0.9658

JOB |

Energies

Energy Value Units
SCF Done: -2950.96409302 Eh
Zero-point correction 0.347871 Eh
Thermal correction to Energy 0.378573 Eh
Thermal correction to Enthalpy 0.379518 Eh
Thermal correction to Gibbs Free Energy 0.277037 Eh
Sum of electronic and zero-point Energies -2950.616222 Eh
Sum of electronic and thermal Energies -2950.585520 Eh
Sum of electronic and thermal Enthalpies -2950.584575 Eh
Sum of electronic and thermal Free Energies -2950.687056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5520 -1.6538 0.9918 2.0059

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2435 -191.7992 -192.6392 2.5660 -2.6672 0.9658

JOB |

Energies

Energy Value Units
SCF Done: -2950.96409302 Eh

Energy Value Units
HF -2950.964093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5520 -1.6538 0.9918 2.0059

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2435 -191.7992 -192.6392 2.5660 -2.6672 0.9658

JOB |

Energies

Energy Value Units
SCF Done: -2950.96409302 Eh

Energy Value Units
HF -2950.964093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5520 -1.6538 0.9918 2.0059

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2435 -191.7992 -192.6392 2.5660 -2.6672 0.9658

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2951.12964346 Eh

Energy Value Units
HF -2951.1296435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6288 -1.5172 1.0931 1.9729

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2477 -191.5646 -191.5572 1.9269 -0.8550 0.6482

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