GENERAL INFO

Title: pyrasulfotole_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377600
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: -1649.79563883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0691 -0.0200 1.8564 7.3088

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2034 -142.5923 -152.7435 -6.5737 -12.8279 7.1768

JOB |

Energies

Energy Value Units
SCF Done: -1649.79563883 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 0.208483 Eh
Sum of electronic and zero-point Energies -1649.532768 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 -1649.587156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0691 -0.0200 1.8564 7.3088

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2034 -142.5923 -152.7435 -6.5737 -12.8279 7.1768

JOB |

Energies

Energy Value Units
SCF Done: -1649.79563883 Eh

Energy Value Units
HF -1649.7956388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0691 -0.0200 1.8564 7.3088

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2034 -142.5923 -152.7435 -6.5737 -12.8279 7.1768

JOB |

Energies

Energy Value Units
SCF Done: -1649.79563883 Eh

Energy Value Units
HF -1649.7956388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0691 -0.0200 1.8564 7.3088

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2034 -142.5923 -152.7435 -6.5737 -12.8279 7.1768

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1649.92779059 Eh

Energy Value Units
HF -1649.9277906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9281 -0.0185 1.6806 7.1290

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1259 -142.0783 -151.4585 -6.3958 -12.4781 6.7829

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