GENERAL INFO

Title: Oxazosulfyl_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352331
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: -2160.08145052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3692 -3.9305 -3.4544 7.4974

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.8260 -165.4095 -170.9054 -3.5252 -14.9810 -9.8890

JOB |

Energies

Energy Value Units
SCF Done: -2160.08145052 Eh
Zero-point correction 0.253897 Eh
Thermal correction to Energy 0.277985 Eh
Thermal correction to Enthalpy 0.278929 Eh
Thermal correction to Gibbs Free Energy 0.196700 Eh
Sum of electronic and zero-point Energies -2159.827553 Eh
Sum of electronic and thermal Energies -2159.803466 Eh
Sum of electronic and thermal Enthalpies -2159.802522 Eh
Sum of electronic and thermal Free Energies -2159.884751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3692 -3.9305 -3.4544 7.4974

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.8260 -165.4095 -170.9054 -3.5252 -14.9810 -9.8890

JOB |

Energies

Energy Value Units
SCF Done: -2160.08145052 Eh

Energy Value Units
HF -2160.0814505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3692 -3.9305 -3.4544 7.4974

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.8260 -165.4095 -170.9054 -3.5252 -14.9810 -9.8890

JOB |

Energies

Energy Value Units
SCF Done: -2160.08145052 Eh

Energy Value Units
HF -2160.0814505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3692 -3.9305 -3.4544 7.4974

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.8260 -165.4095 -170.9054 -3.5252 -14.9810 -9.8890

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2160.27367454 Eh

Energy Value Units
HF -2160.2736745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3196 -3.7754 -3.2336 7.2807

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.9790 -164.0157 -169.3402 -3.3593 -14.4039 -9.5481

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