GENERAL INFO

Title: bupirimate_CONF18_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381023
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H24N4O3S
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: -1353.03068805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6981 3.3047 -1.6042 6.7796

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4058 -135.4911 -139.6689 7.5910 10.4488 4.0933

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Energies

Energy Value Units
SCF Done: -1353.03068805 Eh
Zero-point correction 0.377392 Eh
Thermal correction to Energy 0.401184 Eh
Thermal correction to Enthalpy 0.402128 Eh
Thermal correction to Gibbs Free Energy 0.322930 Eh
Sum of electronic and zero-point Energies -1352.653296 Eh
Sum of electronic and thermal Energies -1352.629504 Eh
Sum of electronic and thermal Enthalpies -1352.628560 Eh
Sum of electronic and thermal Free Energies -1352.707758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6981 3.3047 -1.6042 6.7796

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4058 -135.4911 -139.6689 7.5910 10.4488 4.0933

JOB |

Energies

Energy Value Units
SCF Done: -1353.03068805 Eh

Energy Value Units
HF -1353.0306881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6981 3.3047 -1.6042 6.7796

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4058 -135.4911 -139.6689 7.5910 10.4488 4.0933

JOB |

Energies

Energy Value Units
SCF Done: -1353.03068805 Eh

Energy Value Units
HF -1353.0306881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6981 3.3047 -1.6042 6.7796

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4058 -135.4911 -139.6689 7.5910 10.4488 4.0933

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1353.15198551 Eh

Energy Value Units
HF -1353.1519855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5557 3.2078 -1.6502 6.6241

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2515 -134.9074 -138.7259 7.4621 10.2287 4.1309

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