GENERAL INFO

Title: prometryne_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403070
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: -1064.77217509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1711 3.7210 0.6631 4.9337

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3832 -95.7042 -108.8967 11.4438 0.9325 -0.1767

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Energies

Energy Value Units
SCF Done: -1064.77217509 Eh
Zero-point correction 0.295116 Eh
Thermal correction to Energy 0.313575 Eh
Thermal correction to Enthalpy 0.314519 Eh
Thermal correction to Gibbs Free Energy 0.247700 Eh
Sum of electronic and zero-point Energies -1064.477060 Eh
Sum of electronic and thermal Energies -1064.458600 Eh
Sum of electronic and thermal Enthalpies -1064.457656 Eh
Sum of electronic and thermal Free Energies -1064.524475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1711 3.7210 0.6631 4.9337

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3832 -95.7042 -108.8967 11.4438 0.9325 -0.1767

JOB |

Energies

Energy Value Units
SCF Done: -1064.77217509 Eh

Energy Value Units
HF -1064.7721751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1711 3.7210 0.6631 4.9337

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3832 -95.7042 -108.8967 11.4438 0.9325 -0.1767

JOB |

Energies

Energy Value Units
SCF Done: -1064.77217509 Eh

Energy Value Units
HF -1064.7721751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1711 3.7210 0.6631 4.9337

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3832 -95.7042 -108.8967 11.4438 0.9325 -0.1767

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1064.82388703 Eh

Energy Value Units
HF -1064.823887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0932 3.6433 0.6135 4.8185

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0485 -95.2794 -108.5433 11.2685 1.0310 -0.2111

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