GENERAL INFO

Title: /AB-DB Thiadiazoles - Halicin 0 Thiadiazoles - Halicin 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500708
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C5H3N5O2S3
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: -1810.97491777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9664 0.1550 -4.0768 8.0731

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7135 -99.8836 -107.2956 8.4016 25.4298 5.2158

JOB |

Energies

Energy Value Units
SCF Done: -1810.97491777 Eh
Zero-point correction 0.098500 Eh
Thermal correction to Energy 0.112403 Eh
Thermal correction to Enthalpy 0.113348 Eh
Thermal correction to Gibbs Free Energy 0.054650 Eh
Sum of electronic and zero-point Energies -1810.876418 Eh
Sum of electronic and thermal Energies -1810.862514 Eh
Sum of electronic and thermal Enthalpies -1810.861570 Eh
Sum of electronic and thermal Free Energies -1810.920267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9664 0.1550 -4.0768 8.0731

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7135 -99.8836 -107.2956 8.4016 25.4298 5.2158

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