GENERAL INFO

Title: Dazomet_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351647
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C5H10N2S2
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

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Energies

Energy Value Units
SCF Done: -1102.59537145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3972 5.2927 -1.4883 9.2166

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9858 -65.6481 -68.9430 -8.5290 2.7506 0.2063

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Energies

Energy Value Units
SCF Done: -1102.59537145 Eh
Zero-point correction 0.154994 Eh
Thermal correction to Energy 0.164843 Eh
Thermal correction to Enthalpy 0.165787 Eh
Thermal correction to Gibbs Free Energy 0.119338 Eh
Sum of electronic and zero-point Energies -1102.440377 Eh
Sum of electronic and thermal Energies -1102.430529 Eh
Sum of electronic and thermal Enthalpies -1102.429585 Eh
Sum of electronic and thermal Free Energies -1102.476034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3972 5.2927 -1.4883 9.2166

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9859 -65.6481 -68.9430 -8.5290 2.7506 0.2063

JOB |

Energies

Energy Value Units
SCF Done: -1102.59537145 Eh

Energy Value Units
HF -1102.5953714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3972 5.2927 -1.4883 9.2166

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9858 -65.6481 -68.9430 -8.5290 2.7506 0.2063

JOB |

Energies

Energy Value Units
SCF Done: -1102.59537145 Eh

Energy Value Units
HF -1102.5953714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3972 5.2927 -1.4883 9.2166

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9858 -65.6481 -68.9430 -8.5290 2.7506 0.2063

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1102.62745557 Eh

Energy Value Units
HF -1102.6274556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3818 5.2295 -1.4888 9.1682

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4753 -65.5064 -68.7378 -8.3682 2.6888 0.1774

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