GENERAL INFO

Title: acibenzolarS-methyl_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400688
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C8H6N2OS2
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: -1289.75992815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0638 5.6068 -0.0005 7.5550

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5558 -83.9395 -90.7725 -10.8671 -0.0062 0.0034

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Energies

Energy Value Units
SCF Done: -1289.75992815 Eh
Zero-point correction 0.127809 Eh
Thermal correction to Energy 0.139335 Eh
Thermal correction to Enthalpy 0.140279 Eh
Thermal correction to Gibbs Free Energy 0.089050 Eh
Sum of electronic and zero-point Energies -1289.632119 Eh
Sum of electronic and thermal Energies -1289.620593 Eh
Sum of electronic and thermal Enthalpies -1289.619649 Eh
Sum of electronic and thermal Free Energies -1289.670878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0638 5.6068 -0.0005 7.5550

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5558 -83.9395 -90.7725 -10.8671 -0.0062 0.0034

JOB |

Energies

Energy Value Units
SCF Done: -1289.75992815 Eh

Energy Value Units
HF -1289.7599282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0638 5.6068 -0.0005 7.5550

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5558 -83.9395 -90.7725 -10.8671 -0.0062 0.0034

JOB |

Energies

Energy Value Units
SCF Done: -1289.75992815 Eh

Energy Value Units
HF -1289.7599282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0638 5.6068 -0.0005 7.5550

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5558 -83.9395 -90.7725 -10.8671 -0.0062 0.0034

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1289.81160214 Eh

Energy Value Units
HF -1289.8116021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0472 5.4808 -0.0006 7.4508

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3114 -83.4031 -90.3995 -10.5436 -0.0061 0.0033

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