GENERAL INFO

Title: pyrasulfotole_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377601
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H13F3N2O4S
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: -1649.79563874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0688 -0.0194 1.8539 7.3079

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2068 -142.5917 -152.7404 6.5742 12.8337 7.1811

JOB |

Energies

Energy Value Units
SCF Done: -1649.79563874 Eh
Zero-point correction 0.262870 Eh
Thermal correction to Energy 0.285959 Eh
Thermal correction to Enthalpy 0.286903 Eh
Thermal correction to Gibbs Free Energy 0.208499 Eh
Sum of electronic and zero-point Energies -1649.532769 Eh
Sum of electronic and thermal Energies -1649.509680 Eh
Sum of electronic and thermal Enthalpies -1649.508736 Eh
Sum of electronic and thermal Free Energies -1649.587140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0688 -0.0194 1.8539 7.3079

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2068 -142.5917 -152.7404 6.5742 12.8337 7.1811

JOB |

Energies

Energy Value Units
SCF Done: -1649.79563874 Eh

Energy Value Units
HF -1649.7956387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0688 -0.0194 1.8539 7.3079

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2068 -142.5917 -152.7404 6.5742 12.8337 7.1811

JOB |

Energies

Energy Value Units
SCF Done: -1649.79563874 Eh

Energy Value Units
HF -1649.7956387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0688 -0.0194 1.8539 7.3079

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2068 -142.5917 -152.7404 6.5742 12.8337 7.1811

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1649.92779048 Eh

Energy Value Units
HF -1649.9277905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9278 -0.0180 1.6782 7.1282

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1293 -142.0777 -151.4555 6.3965 12.4838 6.7871

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