GENERAL INFO

Title: terbutryne_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403002
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: -1064.76654494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1189 -3.5968 0.2088 3.7726

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3215 -98.7184 -109.1530 -3.3974 -0.5925 0.2825

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Energies

Energy Value Units
SCF Done: -1064.76654494 Eh
Zero-point correction 0.294914 Eh
Thermal correction to Energy 0.313332 Eh
Thermal correction to Enthalpy 0.314276 Eh
Thermal correction to Gibbs Free Energy 0.247835 Eh
Sum of electronic and zero-point Energies -1064.471631 Eh
Sum of electronic and thermal Energies -1064.453213 Eh
Sum of electronic and thermal Enthalpies -1064.452269 Eh
Sum of electronic and thermal Free Energies -1064.518709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1189 -3.5968 0.2088 3.7726

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3215 -98.7185 -109.1530 -3.3974 -0.5925 0.2825

JOB |

Energies

Energy Value Units
SCF Done: -1064.76654494 Eh

Energy Value Units
HF -1064.7665449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1189 -3.5968 0.2088 3.7726

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3215 -98.7184 -109.1530 -3.3974 -0.5925 0.2825

JOB |

Energies

Energy Value Units
SCF Done: -1064.76654494 Eh

Energy Value Units
HF -1064.7665449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1189 -3.5968 0.2088 3.7726

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3215 -98.7184 -109.1530 -3.3974 -0.5925 0.2825

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1064.81809870 Eh

Energy Value Units
HF -1064.8180987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1162 -3.5271 0.1871 3.7043

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1660 -98.2652 -108.8058 -3.4520 -0.5222 0.3587

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