GENERAL INFO

Title: Isofenphos_CONF131_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388324
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: -1681.71491573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3352 -0.9479 0.1141 4.4391

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0923 -140.0591 -141.7383 -2.6649 -3.3792 2.0893

JOB |

Energies

Energy Value Units
SCF Done: -1681.71491573 Eh
Zero-point correction 0.379553 Eh
Thermal correction to Energy 0.404620 Eh
Thermal correction to Enthalpy 0.405564 Eh
Thermal correction to Gibbs Free Energy 0.321053 Eh
Sum of electronic and zero-point Energies -1681.335363 Eh
Sum of electronic and thermal Energies -1681.310296 Eh
Sum of electronic and thermal Enthalpies -1681.309352 Eh
Sum of electronic and thermal Free Energies -1681.393863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3352 -0.9479 0.1141 4.4391

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0923 -140.0591 -141.7383 -2.6649 -3.3792 2.0893

JOB |

Energies

Energy Value Units
SCF Done: -1681.71491573 Eh

Energy Value Units
HF -1681.7149157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3352 -0.9479 0.1141 4.4391

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0923 -140.0591 -141.7383 -2.6649 -3.3792 2.0893

JOB |

Energies

Energy Value Units
SCF Done: -1681.71491573 Eh

Energy Value Units
HF -1681.7149157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3352 -0.9479 0.1141 4.4391

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0923 -140.0591 -141.7383 -2.6649 -3.3792 2.0893

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1681.81426233 Eh

Energy Value Units
HF -1681.8142623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3308 -1.0015 0.0345 4.4452

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8341 -139.8286 -141.4201 -2.7732 -3.1775 2.0865

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