GENERAL INFO

Title: bupirimate_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381030
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: -1353.00774739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1961 0.7011 -1.3736 3.5487

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0170 -131.5456 -139.3928 10.4729 -3.1908 7.0037

JOB |

Energies

Energy Value Units
SCF Done: -1353.00774739 Eh
Zero-point correction 0.378109 Eh
Thermal correction to Energy 0.402043 Eh
Thermal correction to Enthalpy 0.402987 Eh
Thermal correction to Gibbs Free Energy 0.322264 Eh
Sum of electronic and zero-point Energies -1352.629638 Eh
Sum of electronic and thermal Energies -1352.605705 Eh
Sum of electronic and thermal Enthalpies -1352.604761 Eh
Sum of electronic and thermal Free Energies -1352.685483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1961 0.7011 -1.3736 3.5487

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0170 -131.5456 -139.3928 10.4729 -3.1908 7.0037

JOB |

Energies

Energy Value Units
SCF Done: -1353.00774739 Eh

Energy Value Units
HF -1353.0077474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1961 0.7011 -1.3736 3.5487

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0170 -131.5456 -139.3928 10.4729 -3.1908 7.0037

JOB |

Energies

Energy Value Units
SCF Done: -1353.00774739 Eh

Energy Value Units
HF -1353.0077474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1961 0.7011 -1.3736 3.5487

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0170 -131.5456 -139.3928 10.4729 -3.1908 7.0037

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1353.13161248 Eh

Energy Value Units
HF -1353.1316125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1074 0.6777 -1.3832 3.4682

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8572 -131.0138 -138.4132 9.9602 -3.1854 6.8824

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