GENERAL INFO

Title: Benfuracarb_CONF11_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388781
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: -1664.47872177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5335 0.7663 2.1817 2.3731

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0414 -180.8451 -176.8476 -2.4651 1.8976 -7.7428

JOB |

Energies

Energy Value Units
SCF Done: -1664.47872177 Eh
Zero-point correction 0.484044 Eh
Thermal correction to Energy 0.514323 Eh
Thermal correction to Enthalpy 0.515267 Eh
Thermal correction to Gibbs Free Energy 0.422490 Eh
Sum of electronic and zero-point Energies -1663.994678 Eh
Sum of electronic and thermal Energies -1663.964399 Eh
Sum of electronic and thermal Enthalpies -1663.963455 Eh
Sum of electronic and thermal Free Energies -1664.056231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5335 0.7663 2.1817 2.3731

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0414 -180.8451 -176.8476 -2.4651 1.8976 -7.7428

JOB |

Energies

Energy Value Units
SCF Done: -1664.47872177 Eh

Energy Value Units
HF -1664.4787218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5335 0.7663 2.1817 2.3731

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0414 -180.8451 -176.8476 -2.4651 1.8976 -7.7428

JOB |

Energies

Energy Value Units
SCF Done: -1664.47872177 Eh

Energy Value Units
HF -1664.4787218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5335 0.7663 2.1817 2.3731

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0414 -180.8451 -176.8476 -2.4651 1.8976 -7.7428

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1664.57626146 Eh

Energy Value Units
HF -1664.5762615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4412 0.8101 2.1146 2.3071

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6038 -180.2502 -176.5492 -2.3117 1.9691 -7.6855

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