GENERAL INFO

Title: edifenphos_CONF117_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398525
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H15O2PS2
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: -1831.06993897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4491 0.8970 -0.6344 1.8185

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5420 -135.9596 -135.6685 4.5256 -1.5697 5.1167

JOB |

Energies

Energy Value Units
SCF Done: -1831.06993897 Eh
Zero-point correction 0.260901 Eh
Thermal correction to Energy 0.280083 Eh
Thermal correction to Enthalpy 0.281028 Eh
Thermal correction to Gibbs Free Energy 0.211123 Eh
Sum of electronic and zero-point Energies -1830.809038 Eh
Sum of electronic and thermal Energies -1830.789856 Eh
Sum of electronic and thermal Enthalpies -1830.788911 Eh
Sum of electronic and thermal Free Energies -1830.858816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4491 0.8970 -0.6344 1.8185

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5420 -135.9596 -135.6685 4.5256 -1.5697 5.1167

JOB |

Energies

Energy Value Units
SCF Done: -1831.06993897 Eh

Energy Value Units
HF -1831.069939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4491 0.8970 -0.6344 1.8185

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5420 -135.9596 -135.6685 4.5256 -1.5697 5.1167

JOB |

Energies

Energy Value Units
SCF Done: -1831.06993897 Eh

Energy Value Units
HF -1831.069939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4491 0.8970 -0.6344 1.8185

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5420 -135.9596 -135.6685 4.5256 -1.5697 5.1167

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1831.16247252 Eh

Energy Value Units
HF -1831.1624725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3459 0.7753 -0.6942 1.7013

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5315 -135.1431 -134.8801 4.0940 -1.7985 4.9040

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