GENERAL INFO

Title: prometryne_CONF7_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403069
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H19N5S
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: -1064.77217518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1728 3.7184 0.6607 4.9325

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3820 -95.7021 -108.8957 -11.4488 -0.9367 -0.1659

JOB |

Energies

Energy Value Units
SCF Done: -1064.77217518 Eh
Zero-point correction 0.295116 Eh
Thermal correction to Energy 0.313576 Eh
Thermal correction to Enthalpy 0.314520 Eh
Thermal correction to Gibbs Free Energy 0.247698 Eh
Sum of electronic and zero-point Energies -1064.477059 Eh
Sum of electronic and thermal Energies -1064.458599 Eh
Sum of electronic and thermal Enthalpies -1064.457655 Eh
Sum of electronic and thermal Free Energies -1064.524477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1728 3.7184 0.6607 4.9325

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3819 -95.7020 -108.8957 -11.4488 -0.9367 -0.1659

JOB |

Energies

Energy Value Units
SCF Done: -1064.77217518 Eh

Energy Value Units
HF -1064.7721752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1728 3.7184 0.6607 4.9325

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3820 -95.7021 -108.8957 -11.4488 -0.9367 -0.1659

JOB |

Energies

Energy Value Units
SCF Done: -1064.77217518 Eh

Energy Value Units
HF -1064.7721752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1728 3.7184 0.6607 4.9325

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3820 -95.7021 -108.8957 -11.4488 -0.9367 -0.1659

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1064.82388733 Eh

Energy Value Units
HF -1064.8238873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0948 3.6407 0.6110 4.8173

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0472 -95.2775 -108.5423 -11.2736 -1.0350 -0.2006

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