GENERAL INFO

Title: Oxazosulfyl_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352335
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: -2160.08211754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6307 -3.6971 4.0712 7.8707

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.8707 -164.6325 -173.6915 0.8512 -15.7911 10.3198

JOB |

Energies

Energy Value Units
SCF Done: -2160.08211754 Eh
Zero-point correction 0.253959 Eh
Thermal correction to Energy 0.277960 Eh
Thermal correction to Enthalpy 0.278904 Eh
Thermal correction to Gibbs Free Energy 0.197103 Eh
Sum of electronic and zero-point Energies -2159.828158 Eh
Sum of electronic and thermal Energies -2159.804157 Eh
Sum of electronic and thermal Enthalpies -2159.803213 Eh
Sum of electronic and thermal Free Energies -2159.885014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6307 -3.6971 4.0712 7.8707

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.8707 -164.6325 -173.6915 0.8512 -15.7911 10.3198

JOB |

Energies

Energy Value Units
SCF Done: -2160.08211754 Eh

Energy Value Units
HF -2160.0821175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6307 -3.6971 4.0712 7.8707

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.8707 -164.6325 -173.6915 0.8512 -15.7911 10.3198

JOB |

Energies

Energy Value Units
SCF Done: -2160.08211754 Eh

Energy Value Units
HF -2160.0821175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6307 -3.6971 4.0712 7.8707

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.8707 -164.6325 -173.6915 0.8512 -15.7911 10.3198

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2160.27426422 Eh

Energy Value Units
HF -2160.2742642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5698 -3.5610 3.8296 7.6399

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.0522 -163.2254 -172.0486 0.7834 -15.1703 9.9920

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