GENERAL INFO

Title: amisulbrom_CONF18_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424469
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
-1.1361 3.8181 -2.6810 4.8017

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.0829 -177.3507 -189.3062 4.4053 4.1742 4.1088

JOB |

Energies

Energy Value Units
SCF Done: -4548.47654698 Eh
Zero-point correction 0.271224 Eh
Thermal correction to Energy 0.295815 Eh
Thermal correction to Enthalpy 0.296759 Eh
Thermal correction to Gibbs Free Energy 0.215689 Eh
Sum of electronic and zero-point Energies -4548.205323 Eh
Sum of electronic and thermal Energies -4548.180732 Eh
Sum of electronic and thermal Enthalpies -4548.179788 Eh
Sum of electronic and thermal Free Energies -4548.260858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1361 3.8181 -2.6810 4.8017

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.0829 -177.3507 -189.3062 4.4053 4.1741 4.1088

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
-1.1361 3.8181 -2.6810 4.8017

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.0829 -177.3507 -189.3062 4.4053 4.1742 4.1088

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
-1.1361 3.8181 -2.6810 4.8017

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.0829 -177.3507 -189.3062 4.4053 4.1742 4.1088

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -4548.67236395 Eh

Energy Value Units
HF -4548.672364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0238 3.7485 -2.4953 4.6180

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.2983 -176.0268 -187.2807 4.5934 3.7353 4.1005

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