GENERAL INFO

Title: SIA_S
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486357
Program: Gaussian 16 ES64L-G16RevA.03
Author: Ahmed, Yusef
Formula: C8H9N3OS2
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: -1345.46671312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4051 -5.8905 3.9251 7.0900

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2769 -94.6811 -96.6701 12.2839 -11.8075 -2.4338

JOB |

Energies

Energy Value Units
SCF Done: -1345.46671312 Eh
Zero-point correction 0.167379 Eh
Thermal correction to Energy 0.180832 Eh
Thermal correction to Enthalpy 0.181776 Eh
Thermal correction to Gibbs Free Energy 0.125947 Eh
Sum of electronic and zero-point Energies -1345.299334 Eh
Sum of electronic and thermal Energies -1345.285881 Eh
Sum of electronic and thermal Enthalpies -1345.284937 Eh
Sum of electronic and thermal Free Energies -1345.340766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4051 -5.8905 3.9251 7.0900

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2769 -94.6811 -96.6701 12.2839 -11.8075 -2.4338

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