GENERAL INFO

Title: prometon_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403079
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H19N5O
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: -741.800637033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7074 4.5264 0.6727 4.6305

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1253 -97.3084 -99.9562 4.2849 0.9904 -0.6967

JOB |

Energies

Energy Value Units
SCF Done: -741.800637033 Eh
Zero-point correction 0.299257 Eh
Thermal correction to Energy 0.316915 Eh
Thermal correction to Enthalpy 0.317859 Eh
Thermal correction to Gibbs Free Energy 0.253266 Eh
Sum of electronic and zero-point Energies -741.501380 Eh
Sum of electronic and thermal Energies -741.483722 Eh
Sum of electronic and thermal Enthalpies -741.482778 Eh
Sum of electronic and thermal Free Energies -741.547371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7074 4.5264 0.6727 4.6305

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1253 -97.3084 -99.9562 4.2849 0.9904 -0.6967

JOB |

Energies

Energy Value Units
SCF Done: -741.800637033 Eh

Energy Value Units
HF -741.800637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7074 4.5264 0.6727 4.6305

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1253 -97.3084 -99.9562 4.2849 0.9904 -0.6967

JOB |

Energies

Energy Value Units
SCF Done: -741.800637033 Eh

Energy Value Units
HF -741.800637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7074 4.5264 0.6727 4.6305

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1253 -97.3084 -99.9562 4.2849 0.9904 -0.6967

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -741.851445898 Eh

Energy Value Units
HF -741.8514459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7394 4.3766 0.6236 4.4822

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4098 -96.6008 -99.6940 4.2788 1.0329 -0.7739

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