GENERAL INFO

Title: Phoxim_CONF101_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387982
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: -1541.34044685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4143 -2.0755 -6.5307 6.9970

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5381 -127.5491 -134.4244 7.2994 -15.0066 3.6361

JOB |

Energies

Energy Value Units
SCF Done: -1541.34044685 Eh
Zero-point correction 0.259248 Eh
Thermal correction to Energy 0.279803 Eh
Thermal correction to Enthalpy 0.280747 Eh
Thermal correction to Gibbs Free Energy 0.206248 Eh
Sum of electronic and zero-point Energies -1541.081199 Eh
Sum of electronic and thermal Energies -1541.060644 Eh
Sum of electronic and thermal Enthalpies -1541.059700 Eh
Sum of electronic and thermal Free Energies -1541.134199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4143 -2.0755 -6.5307 6.9970

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5381 -127.5491 -134.4244 7.2994 -15.0066 3.6361

JOB |

Energies

Energy Value Units
SCF Done: -1541.34044685 Eh

Energy Value Units
HF -1541.3404469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4143 -2.0755 -6.5307 6.9970

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5381 -127.5491 -134.4244 7.2994 -15.0066 3.6361

JOB |

Energies

Energy Value Units
SCF Done: -1541.34044685 Eh

Energy Value Units
HF -1541.3404469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4143 -2.0755 -6.5307 6.9970

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5381 -127.5491 -134.4244 7.2994 -15.0066 3.6361

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1541.43329335 Eh

Energy Value Units
HF -1541.4332933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3695 -2.0093 -6.4820 6.9230

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5161 -127.4597 -133.6490 7.7486 -14.6131 3.7718

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