GENERAL INFO

Title: terbutryne_CONF10_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403004
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: -1064.76764401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6669 -4.2986 0.5623 4.6446

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0153 -104.6516 -109.1239 5.5557 0.1780 1.3490

JOB |

Energies

Energy Value Units
SCF Done: -1064.76764401 Eh
Zero-point correction 0.294822 Eh
Thermal correction to Energy 0.313292 Eh
Thermal correction to Enthalpy 0.314236 Eh
Thermal correction to Gibbs Free Energy 0.247424 Eh
Sum of electronic and zero-point Energies -1064.472822 Eh
Sum of electronic and thermal Energies -1064.454352 Eh
Sum of electronic and thermal Enthalpies -1064.453408 Eh
Sum of electronic and thermal Free Energies -1064.520220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6669 -4.2986 0.5623 4.6446

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0153 -104.6516 -109.1239 5.5557 0.1780 1.3490

JOB |

Energies

Energy Value Units
SCF Done: -1064.76764401 Eh

Energy Value Units
HF -1064.767644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6669 -4.2986 0.5623 4.6446

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0153 -104.6516 -109.1239 5.5557 0.1780 1.3490

JOB |

Energies

Energy Value Units
SCF Done: -1064.76764401 Eh

Energy Value Units
HF -1064.767644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6669 -4.2986 0.5623 4.6446

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0153 -104.6516 -109.1239 5.5557 0.1780 1.3490

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1064.81915947 Eh

Energy Value Units
HF -1064.8191595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6174 -4.2048 0.5341 4.5366

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9082 -104.0007 -108.7733 5.4034 0.2768 1.3640

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