GENERAL INFO

Title: Oxazosulfyl_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352334
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H11F3N2O5S2
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: -2160.08226547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7762 -1.8643 1.4648 7.1790

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0059 -163.7660 -177.2306 10.2792 -23.6825 12.0235

JOB |

Energies

Energy Value Units
SCF Done: -2160.08226547 Eh
Zero-point correction 0.253989 Eh
Thermal correction to Energy 0.277973 Eh
Thermal correction to Enthalpy 0.278917 Eh
Thermal correction to Gibbs Free Energy 0.197283 Eh
Sum of electronic and zero-point Energies -2159.828277 Eh
Sum of electronic and thermal Energies -2159.804292 Eh
Sum of electronic and thermal Enthalpies -2159.803348 Eh
Sum of electronic and thermal Free Energies -2159.884982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7762 -1.8643 1.4648 7.1790

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0059 -163.7660 -177.2306 10.2792 -23.6825 12.0235

JOB |

Energies

Energy Value Units
SCF Done: -2160.08226547 Eh

Energy Value Units
HF -2160.0822655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7762 -1.8643 1.4648 7.1790

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0059 -163.7660 -177.2306 10.2792 -23.6825 12.0235

JOB |

Energies

Energy Value Units
SCF Done: -2160.08226547 Eh

Energy Value Units
HF -2160.0822655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7762 -1.8643 1.4648 7.1790

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0059 -163.7660 -177.2306 10.2792 -23.6825 12.0235

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2160.27435230 Eh

Energy Value Units
HF -2160.2743523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6516 -1.8074 1.3425 7.0223

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3939 -162.4050 -175.4446 9.6684 -22.5474 11.6386

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