GENERAL INFO

Title: Dazomet_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351648
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

JOB |

Energies

Energy Value Units
SCF Done: -1102.59537154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3981 5.2933 -1.4886 9.2178

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9841 -65.6496 -68.9435 8.5295 -2.7505 0.2077

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Energies

Energy Value Units
SCF Done: -1102.59537154 Eh
Zero-point correction 0.154993 Eh
Thermal correction to Energy 0.164841 Eh
Thermal correction to Enthalpy 0.165786 Eh
Thermal correction to Gibbs Free Energy 0.119337 Eh
Sum of electronic and zero-point Energies -1102.440378 Eh
Sum of electronic and thermal Energies -1102.430530 Eh
Sum of electronic and thermal Enthalpies -1102.429586 Eh
Sum of electronic and thermal Free Energies -1102.476035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3981 5.2933 -1.4886 9.2178

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9841 -65.6496 -68.9435 8.5295 -2.7505 0.2077

JOB |

Energies

Energy Value Units
SCF Done: -1102.59537154 Eh

Energy Value Units
HF -1102.5953715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3981 5.2933 -1.4886 9.2178

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9840 -65.6496 -68.9435 8.5295 -2.7505 0.2077

JOB |

Energies

Energy Value Units
SCF Done: -1102.59537154 Eh

Energy Value Units
HF -1102.5953715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3981 5.2933 -1.4886 9.2178

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9840 -65.6496 -68.9435 8.5295 -2.7505 0.2077

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1102.62745457 Eh

Energy Value Units
HF -1102.6274546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3828 5.2301 -1.4891 9.1693

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4735 -65.5080 -68.7384 8.3687 -2.6887 0.1788

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