GENERAL INFO

Title: Benfuracarb_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388779
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C20H30N2O5S
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: -1664.47787871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6623 1.3564 2.0687 2.5609

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1569 -182.7786 -173.0521 -3.0796 2.8786 -5.4328

JOB |

Energies

Energy Value Units
SCF Done: -1664.47787871 Eh
Zero-point correction 0.484138 Eh
Thermal correction to Energy 0.514385 Eh
Thermal correction to Enthalpy 0.515329 Eh
Thermal correction to Gibbs Free Energy 0.422229 Eh
Sum of electronic and zero-point Energies -1663.993741 Eh
Sum of electronic and thermal Energies -1663.963493 Eh
Sum of electronic and thermal Enthalpies -1663.962549 Eh
Sum of electronic and thermal Free Energies -1664.055650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6623 1.3564 2.0687 2.5609

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1569 -182.7786 -173.0521 -3.0796 2.8786 -5.4328

JOB |

Energies

Energy Value Units
SCF Done: -1664.47787871 Eh

Energy Value Units
HF -1664.4778787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6623 1.3564 2.0687 2.5609

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1569 -182.7786 -173.0521 -3.0796 2.8786 -5.4328

JOB |

Energies

Energy Value Units
SCF Done: -1664.47787871 Eh

Energy Value Units
HF -1664.4778787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6623 1.3564 2.0687 2.5609

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1569 -182.7786 -173.0521 -3.0796 2.8786 -5.4328

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1664.57552473 Eh

Energy Value Units
HF -1664.5755247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5487 1.3871 1.9971 2.4927

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7679 -182.2033 -172.7511 -2.8400 2.8487 -5.4966

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