GENERAL INFO

Title: pyrasulfotole_CONF7_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377598
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: -1649.79563887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0679 -0.0203 1.8561 7.3076

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2084 -142.5905 -152.7425 6.5750 12.8261 7.1758

JOB |

Energies

Energy Value Units
SCF Done: -1649.79563887 Eh
Zero-point correction 0.262870 Eh
Thermal correction to Energy 0.285958 Eh
Thermal correction to Enthalpy 0.286903 Eh
Thermal correction to Gibbs Free Energy 0.208493 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 -1649.587146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0679 -0.0203 1.8561 7.3076

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2084 -142.5905 -152.7425 6.5750 12.8261 7.1758

JOB |

Energies

Energy Value Units
SCF Done: -1649.79563887 Eh

Energy Value Units
HF -1649.7956389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0679 -0.0203 1.8561 7.3076

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2084 -142.5905 -152.7425 6.5750 12.8261 7.1758

JOB |

Energies

Energy Value Units
SCF Done: -1649.79563887 Eh

Energy Value Units
HF -1649.7956389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0679 -0.0203 1.8561 7.3076

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2084 -142.5905 -152.7425 6.5750 12.8261 7.1758

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1649.92779002 Eh

Energy Value Units
HF -1649.92779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9269 -0.0188 1.6803 7.1279

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1308 -142.0765 -151.4575 6.3972 12.4764 6.7818

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