GENERAL INFO

Title: bupirimate_CONF17_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381034
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: -1353.00717579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4910 1.1445 -0.4489 3.7011

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4751 -134.9951 -139.0016 7.3765 4.3503 1.8229

JOB |

Energies

Energy Value Units
SCF Done: -1353.00717579 Eh
Zero-point correction 0.377851 Eh
Thermal correction to Energy 0.401908 Eh
Thermal correction to Enthalpy 0.402852 Eh
Thermal correction to Gibbs Free Energy 0.322378 Eh
Sum of electronic and zero-point Energies -1352.629325 Eh
Sum of electronic and thermal Energies -1352.605268 Eh
Sum of electronic and thermal Enthalpies -1352.604324 Eh
Sum of electronic and thermal Free Energies -1352.684798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4910 1.1445 -0.4489 3.7011

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4751 -134.9951 -139.0016 7.3765 4.3503 1.8229

JOB |

Energies

Energy Value Units
SCF Done: -1353.00717579 Eh

Energy Value Units
HF -1353.0071758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4910 1.1445 -0.4489 3.7011

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4751 -134.9951 -139.0015 7.3765 4.3503 1.8229

JOB |

Energies

Energy Value Units
SCF Done: -1353.00717579 Eh

Energy Value Units
HF -1353.0071758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4910 1.1445 -0.4489 3.7011

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4751 -134.9951 -139.0015 7.3765 4.3503 1.8229

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1353.13023053 Eh

Energy Value Units
HF -1353.1302305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3670 1.0994 -0.4573 3.5714

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2082 -134.4285 -138.1027 7.1393 4.2150 1.8063

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