GENERAL INFO

Title: bupirimate_CONF354_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381021
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: -1353.02893611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8150 3.9190 3.6409 7.1972

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7113 -137.0702 -142.3671 -7.5748 -2.3222 -11.0687

JOB |

Energies

Energy Value Units
SCF Done: -1353.02893611 Eh
Zero-point correction 0.377191 Eh
Thermal correction to Energy 0.401070 Eh
Thermal correction to Enthalpy 0.402014 Eh
Thermal correction to Gibbs Free Energy 0.322238 Eh
Sum of electronic and zero-point Energies -1352.651745 Eh
Sum of electronic and thermal Energies -1352.627866 Eh
Sum of electronic and thermal Enthalpies -1352.626922 Eh
Sum of electronic and thermal Free Energies -1352.706699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8150 3.9190 3.6409 7.1972

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7113 -137.0702 -142.3671 -7.5748 -2.3222 -11.0687

JOB |

Energies

Energy Value Units
SCF Done: -1353.02893611 Eh

Energy Value Units
HF -1353.0289361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8150 3.9190 3.6409 7.1972

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7113 -137.0702 -142.3671 -7.5748 -2.3222 -11.0687

JOB |

Energies

Energy Value Units
SCF Done: -1353.02893611 Eh

Energy Value Units
HF -1353.0289361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8150 3.9190 3.6409 7.1972

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7113 -137.0702 -142.3671 -7.5748 -2.3222 -11.0687

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1353.15051015 Eh

Energy Value Units
HF -1353.1505101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7082 3.8045 3.5998 7.0428

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6162 -136.4373 -141.4700 -7.4455 -2.2829 -10.8897

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