GENERAL INFO

Title: bupirimate_CONF354_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381031
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

JOB |

Energies

Energy Value Units
SCF Done: -1353.00717576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4891 -1.1471 -0.4498 3.7002

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4597 -135.0093 -139.0016 -7.3603 4.3491 -1.8210

JOB |

Energies

Energy Value Units
SCF Done: -1353.00717576 Eh
Zero-point correction 0.377850 Eh
Thermal correction to Energy 0.401905 Eh
Thermal correction to Enthalpy 0.402849 Eh
Thermal correction to Gibbs Free Energy 0.322379 Eh
Sum of electronic and zero-point Energies -1352.629326 Eh
Sum of electronic and thermal Energies -1352.605271 Eh
Sum of electronic and thermal Enthalpies -1352.604327 Eh
Sum of electronic and thermal Free Energies -1352.684797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4891 -1.1471 -0.4498 3.7002

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4597 -135.0093 -139.0016 -7.3603 4.3491 -1.8210

JOB |

Energies

Energy Value Units
SCF Done: -1353.00717576 Eh

Energy Value Units
HF -1353.0071758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4891 -1.1471 -0.4498 3.7002

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4597 -135.0093 -139.0016 -7.3603 4.3491 -1.8210

JOB |

Energies

Energy Value Units
SCF Done: -1353.00717576 Eh

Energy Value Units
HF -1353.0071758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4891 -1.1471 -0.4498 3.7002

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4597 -135.0093 -139.0016 -7.3603 4.3491 -1.8210

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1353.13023305 Eh

Energy Value Units
HF -1353.1302331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3652 -1.1019 -0.4581 3.5705

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1934 -134.4424 -138.1027 -7.1234 4.2139 -1.8044

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