GENERAL INFO

Title: Isofenphos_CONF137_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388322
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H24NO4PS
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: -1681.71472264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4389 -0.8492 0.3047 4.5297

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7899 -141.2974 -140.9388 1.2261 -4.3250 -1.8118

JOB |

Energies

Energy Value Units
SCF Done: -1681.71472264 Eh
Zero-point correction 0.379545 Eh
Thermal correction to Energy 0.404618 Eh
Thermal correction to Enthalpy 0.405562 Eh
Thermal correction to Gibbs Free Energy 0.321219 Eh
Sum of electronic and zero-point Energies -1681.335178 Eh
Sum of electronic and thermal Energies -1681.310105 Eh
Sum of electronic and thermal Enthalpies -1681.309160 Eh
Sum of electronic and thermal Free Energies -1681.393504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4389 -0.8492 0.3047 4.5297

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7899 -141.2974 -140.9388 1.2261 -4.3250 -1.8118

JOB |

Energies

Energy Value Units
SCF Done: -1681.71472264 Eh

Energy Value Units
HF -1681.7147226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4389 -0.8492 0.3047 4.5297

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7899 -141.2974 -140.9388 1.2261 -4.3250 -1.8118

JOB |

Energies

Energy Value Units
SCF Done: -1681.71472264 Eh

Energy Value Units
HF -1681.7147226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4389 -0.8492 0.3047 4.5297

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7899 -141.2974 -140.9388 1.2261 -4.3250 -1.8118

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1681.81409839 Eh

Energy Value Units
HF -1681.8140984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4196 -0.8713 0.4147 4.5237

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5636 -141.0682 -140.5616 1.4338 -4.1347 -1.8035

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