GENERAL INFO

Title: bupirimate_CONF32_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381032
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: -1353.00709891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9891 -0.9480 -1.0765 4.2391

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2493 -131.2255 -139.3697 -10.9374 -4.1215 -3.1020

JOB |

Energies

Energy Value Units
SCF Done: -1353.00709891 Eh
Zero-point correction 0.377879 Eh
Thermal correction to Energy 0.401957 Eh
Thermal correction to Enthalpy 0.402901 Eh
Thermal correction to Gibbs Free Energy 0.322336 Eh
Sum of electronic and zero-point Energies -1352.629220 Eh
Sum of electronic and thermal Energies -1352.605142 Eh
Sum of electronic and thermal Enthalpies -1352.604198 Eh
Sum of electronic and thermal Free Energies -1352.684763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9891 -0.9480 -1.0765 4.2391

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2493 -131.2255 -139.3697 -10.9374 -4.1215 -3.1021

JOB |

Energies

Energy Value Units
SCF Done: -1353.00709891 Eh

Energy Value Units
HF -1353.0070989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9891 -0.9480 -1.0765 4.2391

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2493 -131.2255 -139.3697 -10.9374 -4.1215 -3.1020

JOB |

Energies

Energy Value Units
SCF Done: -1353.00709891 Eh

Energy Value Units
HF -1353.0070989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9891 -0.9480 -1.0765 4.2391

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2493 -131.2255 -139.3697 -10.9374 -4.1215 -3.1020

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1353.13110814 Eh

Energy Value Units
HF -1353.1311081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8798 -0.9177 -1.0832 4.1314

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1188 -130.7600 -138.3395 -10.4474 -4.1098 -3.1422

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