GENERAL INFO

Title: /AB-DB Arsenicals - Nitarsone 0 Arsenicals - Nitarsone 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500031
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C6H6AsNO5
Calculation type: Geometry optimization Minimum
Method(s): B3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2896.81413657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9548 -1.2853 -2.3467 3.9862

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8866 -111.1290 -91.4294 14.3976 21.2215 -10.9745

JOB |

Energies

Energy Value Units
SCF Done: -2896.81413657 Eh
Zero-point correction 0.124751 Eh
Thermal correction to Energy 0.137817 Eh
Thermal correction to Enthalpy 0.138762 Eh
Thermal correction to Gibbs Free Energy 0.083360 Eh
Sum of electronic and zero-point Energies -2896.689385 Eh
Sum of electronic and thermal Energies -2896.676319 Eh
Sum of electronic and thermal Enthalpies -2896.675375 Eh
Sum of electronic and thermal Free Energies -2896.730777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9548 -1.2853 -2.3467 3.9862

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8865 -111.1290 -91.4295 14.3975 21.2216 -10.9745

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