GENERAL INFO

Title: Phoxim_CONF54_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387980
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H15N2O3PS
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1541.33994182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9757 -2.7088 -0.6873 2.9601

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6521 -121.3215 -135.5420 7.0445 -4.8710 7.9100

JOB |

Energies

Energy Value Units
SCF Done: -1541.33994182 Eh
Zero-point correction 0.259301 Eh
Thermal correction to Energy 0.279849 Eh
Thermal correction to Enthalpy 0.280793 Eh
Thermal correction to Gibbs Free Energy 0.205706 Eh
Sum of electronic and zero-point Energies -1541.080641 Eh
Sum of electronic and thermal Energies -1541.060093 Eh
Sum of electronic and thermal Enthalpies -1541.059149 Eh
Sum of electronic and thermal Free Energies -1541.134236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9757 -2.7088 -0.6873 2.9601

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6521 -121.3215 -135.5420 7.0445 -4.8710 7.9100

JOB |

Energies

Energy Value Units
SCF Done: -1541.33994182 Eh

Energy Value Units
HF -1541.3399418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9757 -2.7088 -0.6873 2.9601

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6521 -121.3215 -135.5420 7.0445 -4.8710 7.9100

JOB |

Energies

Energy Value Units
SCF Done: -1541.33994182 Eh

Energy Value Units
HF -1541.3399418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9757 -2.7088 -0.6873 2.9601

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6521 -121.3215 -135.5420 7.0445 -4.8710 7.9100

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1541.43240344 Eh

Energy Value Units
HF -1541.4324034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9588 -2.6946 -0.9327 3.0083

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8473 -121.4041 -134.7025 7.3030 -5.4201 7.9162

Report data Creative Commons License
This HTML file Creative Commons License