GENERAL INFO

Title: SIA_NH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486420
Program: Gaussian 16 ES64L-G16RevA.03
Author: Ahmed, Yusef
Formula: C2H5N3OS
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
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: -716.408132523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7828 0.2976 2.9005 4.0305

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.9347 -52.3613 -50.1767 0.5822 -5.6492 -0.2270

JOB |

Energies

Energy Value Units
SCF Done: -716.408132523 Eh
Zero-point correction 0.085436 Eh
Thermal correction to Energy 0.092301 Eh
Thermal correction to Enthalpy 0.093245 Eh
Thermal correction to Gibbs Free Energy 0.054623 Eh
Sum of electronic and zero-point Energies -716.322696 Eh
Sum of electronic and thermal Energies -716.315832 Eh
Sum of electronic and thermal Enthalpies -716.314887 Eh
Sum of electronic and thermal Free Energies -716.353510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7828 0.2976 2.9005 4.0305

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.9347 -52.3613 -50.1767 0.5822 -5.6492 -0.2270

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