GENERAL INFO

Title: Benfuracarb_CONF19_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388780
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: -1664.47823011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6329 -0.4358 2.2130 2.3426

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2890 -177.7425 -178.5811 -1.5962 -2.7352 7.8295

JOB |

Energies

Energy Value Units
SCF Done: -1664.47823011 Eh
Zero-point correction 0.484145 Eh
Thermal correction to Energy 0.514296 Eh
Thermal correction to Enthalpy 0.515240 Eh
Thermal correction to Gibbs Free Energy 0.423096 Eh
Sum of electronic and zero-point Energies -1663.994085 Eh
Sum of electronic and thermal Energies -1663.963934 Eh
Sum of electronic and thermal Enthalpies -1663.962990 Eh
Sum of electronic and thermal Free Energies -1664.055134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6329 -0.4358 2.2130 2.3426

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2890 -177.7425 -178.5811 -1.5962 -2.7352 7.8295

JOB |

Energies

Energy Value Units
SCF Done: -1664.47823011 Eh

Energy Value Units
HF -1664.4782301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6329 -0.4358 2.2130 2.3426

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2890 -177.7425 -178.5811 -1.5962 -2.7353 7.8295

JOB |

Energies

Energy Value Units
SCF Done: -1664.47823011 Eh

Energy Value Units
HF -1664.4782301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6329 -0.4358 2.2130 2.3426

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2890 -177.7425 -178.5811 -1.5962 -2.7352 7.8295

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1664.57562359 Eh

Energy Value Units
HF -1664.5756236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5355 -0.4932 2.1612 2.2805

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8638 -177.1682 -178.3033 -1.4830 -2.7751 7.7165

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