GENERAL INFO

Title: Thiocyclam_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343323
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C5H11NS3
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: -1446.64387635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6219 0.0000 4.0041 6.1151

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4440 -77.6061 -78.5652 -0.0000 -0.1480 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1446.64387635 Eh
Zero-point correction 0.162128 Eh
Thermal correction to Energy 0.172568 Eh
Thermal correction to Enthalpy 0.173512 Eh
Thermal correction to Gibbs Free Energy 0.125554 Eh
Sum of electronic and zero-point Energies -1446.481748 Eh
Sum of electronic and thermal Energies -1446.471309 Eh
Sum of electronic and thermal Enthalpies -1446.470364 Eh
Sum of electronic and thermal Free Energies -1446.518323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6219 0.0000 4.0041 6.1151

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4440 -77.6061 -78.5652 -0.0000 -0.1480 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1446.64387635 Eh

Energy Value Units
HF -1446.6438763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6219 0.0000 4.0041 6.1151

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4440 -77.6061 -78.5652 -0.0000 -0.1480 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1446.64387635 Eh

Energy Value Units
HF -1446.6438763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6219 0.0000 4.0041 6.1151

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4440 -77.6061 -78.5652 -0.0000 -0.1480 -0.0002

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1446.68528501 Eh

Energy Value Units
HF -1446.685285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5702 0.0000 3.8837 5.9975

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2670 -77.0129 -78.0713 -0.0000 -0.2229 -0.0002

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