GENERAL INFO

Title: Phenthoate_CONF251_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388079
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H17O4PS2
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: -1906.54850851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0098 -0.9262 2.3395 3.2203

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1937 -130.2148 -136.6747 -19.2619 -2.8623 6.2010

JOB |

Energies

Energy Value Units
SCF Done: -1906.54850850 Eh
Zero-point correction 0.280515 Eh
Thermal correction to Energy 0.302394 Eh
Thermal correction to Enthalpy 0.303338 Eh
Thermal correction to Gibbs Free Energy 0.226393 Eh
Sum of electronic and zero-point Energies -1906.267994 Eh
Sum of electronic and thermal Energies -1906.246115 Eh
Sum of electronic and thermal Enthalpies -1906.245171 Eh
Sum of electronic and thermal Free Energies -1906.322115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0098 -0.9262 2.3395 3.2203

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1937 -130.2148 -136.6747 -19.2619 -2.8623 6.2010

JOB |

Energies

Energy Value Units
SCF Done: -1906.54850851 Eh

Energy Value Units
HF -1906.5485085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0098 -0.9262 2.3395 3.2203

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1937 -130.2148 -136.6747 -19.2619 -2.8623 6.2010

JOB |

Energies

Energy Value Units
SCF Done: -1906.54850851 Eh

Energy Value Units
HF -1906.5485085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0098 -0.9262 2.3395 3.2203

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1937 -130.2148 -136.6747 -19.2619 -2.8623 6.2010

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1906.64401445 Eh

Energy Value Units
HF -1906.6440145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9421 -0.9321 2.4372 3.2528

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0032 -130.1753 -135.4847 -18.7635 -2.5008 6.0273

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