GENERAL INFO

Title: prometryne_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403072
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: -1064.77182782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9546 3.7885 -0.2480 4.8108

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2418 -96.0367 -108.9029 11.3571 -0.3563 1.2298

JOB |

Energies

Energy Value Units
SCF Done: -1064.77182782 Eh
Zero-point correction 0.295093 Eh
Thermal correction to Energy 0.313565 Eh
Thermal correction to Enthalpy 0.314509 Eh
Thermal correction to Gibbs Free Energy 0.247604 Eh
Sum of electronic and zero-point Energies -1064.476735 Eh
Sum of electronic and thermal Energies -1064.458263 Eh
Sum of electronic and thermal Enthalpies -1064.457319 Eh
Sum of electronic and thermal Free Energies -1064.524224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9546 3.7885 -0.2480 4.8108

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2418 -96.0367 -108.9029 11.3571 -0.3563 1.2298

JOB |

Energies

Energy Value Units
SCF Done: -1064.77182782 Eh

Energy Value Units
HF -1064.7718278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9546 3.7885 -0.2480 4.8108

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2418 -96.0367 -108.9029 11.3571 -0.3563 1.2298

JOB |

Energies

Energy Value Units
SCF Done: -1064.77182782 Eh

Energy Value Units
HF -1064.7718278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9546 3.7885 -0.2480 4.8108

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2418 -96.0367 -108.9029 11.3571 -0.3563 1.2298

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1064.82352374 Eh

Energy Value Units
HF -1064.8235237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8845 3.7101 -0.2422 4.7057

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8970 -95.6077 -108.5680 11.1717 -0.3840 1.1304

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