GENERAL INFO

Title: Benfuracarb_CONF10_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388782
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: -1664.47787877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6634 1.3546 2.0686 2.5601

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1602 -182.7717 -173.0584 -3.0757 2.8804 -5.4400

JOB |

Energies

Energy Value Units
SCF Done: -1664.47787877 Eh
Zero-point correction 0.484138 Eh
Thermal correction to Energy 0.514387 Eh
Thermal correction to Enthalpy 0.515331 Eh
Thermal correction to Gibbs Free Energy 0.422223 Eh
Sum of electronic and zero-point Energies -1663.993741 Eh
Sum of electronic and thermal Energies -1663.963492 Eh
Sum of electronic and thermal Enthalpies -1663.962548 Eh
Sum of electronic and thermal Free Energies -1664.055656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6634 1.3546 2.0686 2.5601

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1602 -182.7717 -173.0584 -3.0757 2.8804 -5.4400

JOB |

Energies

Energy Value Units
SCF Done: -1664.47787877 Eh

Energy Value Units
HF -1664.4778788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6634 1.3546 2.0686 2.5601

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1602 -182.7717 -173.0584 -3.0757 2.8804 -5.4400

JOB |

Energies

Energy Value Units
SCF Done: -1664.47787877 Eh

Energy Value Units
HF -1664.4778788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6634 1.3546 2.0686 2.5601

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1602 -182.7717 -173.0584 -3.0757 2.8804 -5.4400

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1664.57552710 Eh

Energy Value Units
HF -1664.5755271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5498 1.3853 1.9969 2.4917

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7713 -182.1964 -172.7568 -2.8363 2.8506 -5.5032

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