GENERAL INFO

Title: Temephos_CONF303_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387836
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: -2950.96409300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5519 -1.6524 0.9930 2.0053

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2567 -191.8125 -192.6211 -2.5605 2.6589 0.9520

JOB |

Energies

Energy Value Units
SCF Done: -2950.96409300 Eh
Zero-point correction 0.347872 Eh
Thermal correction to Energy 0.378574 Eh
Thermal correction to Enthalpy 0.379518 Eh
Thermal correction to Gibbs Free Energy 0.277043 Eh
Sum of electronic and zero-point Energies -2950.616221 Eh
Sum of electronic and thermal Energies -2950.585519 Eh
Sum of electronic and thermal Enthalpies -2950.584575 Eh
Sum of electronic and thermal Free Energies -2950.687050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5519 -1.6524 0.9930 2.0053

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2567 -191.8125 -192.6211 -2.5605 2.6589 0.9520

JOB |

Energies

Energy Value Units
SCF Done: -2950.96409300 Eh

Energy Value Units
HF -2950.964093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5519 -1.6524 0.9930 2.0053

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2567 -191.8125 -192.6211 -2.5605 2.6589 0.9520

JOB |

Energies

Energy Value Units
SCF Done: -2950.96409300 Eh

Energy Value Units
HF -2950.964093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5519 -1.6524 0.9930 2.0053

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2567 -191.8125 -192.6211 -2.5605 2.6589 0.9520

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2951.12964319 Eh

Energy Value Units
HF -2951.1296432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6290 -1.5158 1.0946 1.9727

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2592 -191.5773 -191.5403 -1.9219 0.8491 0.6346

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