GENERAL INFO

Title: amisulbrom_CONF20_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/237217
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H13BrFN5O4S2
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: -4548.47654698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1351 3.8174 -2.6817 4.8013

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.0775 -177.3497 -189.3091 -4.4066 -4.1752 4.1071

JOB |

Energies

Energy Value Units
SCF Done: -4548.47654698 Eh
Zero-point correction 0.271223 Eh
Thermal correction to Energy 0.295814 Eh
Thermal correction to Enthalpy 0.296759 Eh
Thermal correction to Gibbs Free Energy 0.215684 Eh
Sum of electronic and zero-point Energies -4548.205324 Eh
Sum of electronic and thermal Energies -4548.180733 Eh
Sum of electronic and thermal Enthalpies -4548.179788 Eh
Sum of electronic and thermal Free Energies -4548.260863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1351 3.8174 -2.6817 4.8013

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.0775 -177.3497 -189.3091 -4.4066 -4.1752 4.1071

JOB |

Energies

Energy Value Units
SCF Done: -4548.47654698 Eh

Energy Value Units
HF -4548.476547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1351 3.8174 -2.6817 4.8013

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.0775 -177.3497 -189.3091 -4.4066 -4.1752 4.1071

JOB |

Energies

Energy Value Units
SCF Done: -4548.47654698 Eh

Energy Value Units
HF -4548.476547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1351 3.8174 -2.6817 4.8013

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.0775 -177.3497 -189.3091 -4.4066 -4.1752 4.1071

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -4548.67236295 Eh

Energy Value Units
HF -4548.672363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0228 3.7478 -2.4960 4.6176

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.2928 -176.0259 -187.2836 -4.5945 -3.7362 4.0988

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