GENERAL INFO

Title: Benfuracarb_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388783
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: -1664.47872205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5333 -0.7717 -2.1756 2.3692

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0282 -180.9080 -176.8001 2.4675 -1.8943 -7.7331

JOB |

Energies

Energy Value Units
SCF Done: -1664.47872205 Eh
Zero-point correction 0.484048 Eh
Thermal correction to Energy 0.514325 Eh
Thermal correction to Enthalpy 0.515269 Eh
Thermal correction to Gibbs Free Energy 0.422501 Eh
Sum of electronic and zero-point Energies -1663.994674 Eh
Sum of electronic and thermal Energies -1663.964397 Eh
Sum of electronic and thermal Enthalpies -1663.963453 Eh
Sum of electronic and thermal Free Energies -1664.056221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5333 -0.7717 -2.1756 2.3692

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0281 -180.9080 -176.8001 2.4675 -1.8943 -7.7331

JOB |

Energies

Energy Value Units
SCF Done: -1664.47872205 Eh

Energy Value Units
HF -1664.4787221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5333 -0.7717 -2.1756 2.3692

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0282 -180.9080 -176.8001 2.4675 -1.8943 -7.7331

JOB |

Energies

Energy Value Units
SCF Done: -1664.47872205 Eh

Energy Value Units
HF -1664.4787221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5333 -0.7717 -2.1756 2.3692

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0282 -180.9080 -176.8001 2.4675 -1.8943 -7.7331

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1664.57625564 Eh

Energy Value Units
HF -1664.5762556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4410 -0.8153 -2.1086 2.3033

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5902 -180.3134 -176.5031 2.3130 -1.9657 -7.6769

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