GENERAL INFO

Title: Oxazosulfyl_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352333
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: -2160.08158376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5073 -1.7342 1.2367 6.8471

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.8526 -164.4604 -175.3289 12.9533 -22.3356 12.0535

JOB |

Energies

Energy Value Units
SCF Done: -2160.08158376 Eh
Zero-point correction 0.253926 Eh
Thermal correction to Energy 0.278001 Eh
Thermal correction to Enthalpy 0.278945 Eh
Thermal correction to Gibbs Free Energy 0.196739 Eh
Sum of electronic and zero-point Energies -2159.827658 Eh
Sum of electronic and thermal Energies -2159.803583 Eh
Sum of electronic and thermal Enthalpies -2159.802639 Eh
Sum of electronic and thermal Free Energies -2159.884845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5073 -1.7342 1.2367 6.8471

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.8526 -164.4604 -175.3289 12.9533 -22.3356 12.0535

JOB |

Energies

Energy Value Units
SCF Done: -2160.08158376 Eh

Energy Value Units
HF -2160.0815838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5073 -1.7342 1.2367 6.8471

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.8526 -164.4604 -175.3289 12.9533 -22.3356 12.0535

JOB |

Energies

Energy Value Units
SCF Done: -2160.08158376 Eh

Energy Value Units
HF -2160.0815838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5073 -1.7342 1.2367 6.8471

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.8526 -164.4604 -175.3289 12.9533 -22.3356 12.0535

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2160.27375317 Eh

Energy Value Units
HF -2160.2737532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3928 -1.6772 1.1192 6.7032

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.2055 -163.1004 -173.6090 12.2345 -21.2862 11.6343

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