GENERAL INFO

Title: chinomethionat_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/280004
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H6N2OS2
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: -1366.02991754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7777 0.3852 0.0010 7.7873

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8181 -100.5003 -101.5418 -0.4824 0.0025 -0.0010

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Energies

Energy Value Units
SCF Done: -1366.02991754 Eh
Zero-point correction 0.140492 Eh
Thermal correction to Energy 0.152646 Eh
Thermal correction to Enthalpy 0.153590 Eh
Thermal correction to Gibbs Free Energy 0.101429 Eh
Sum of electronic and zero-point Energies -1365.889426 Eh
Sum of electronic and thermal Energies -1365.877271 Eh
Sum of electronic and thermal Enthalpies -1365.876327 Eh
Sum of electronic and thermal Free Energies -1365.928488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7777 0.3852 0.0010 7.7873

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8181 -100.5003 -101.5418 -0.4824 0.0025 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -1366.02991754 Eh

Energy Value Units
HF -1366.0299175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7777 0.3852 0.0010 7.7873

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8181 -100.5003 -101.5418 -0.4824 0.0025 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -1366.02991754 Eh

Energy Value Units
HF -1366.0299175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7777 0.3852 0.0010 7.7873

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8181 -100.5003 -101.5418 -0.4824 0.0025 -0.0010

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1366.08613274 Eh

Energy Value Units
HF -1366.0861327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6478 0.3590 0.0009 7.6562

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5615 -99.7480 -101.0012 -0.5752 0.0022 -0.0009

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