GENERAL INFO

Title: SIA_S_N2H+
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486352
Program: Gaussian 16 ES64L-G16RevA.03
Author: Ahmed, Yusef
Formula: C8H10N3OS2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1345.91685367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5659 -6.8769 -0.8730 7.7955

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.8941 -84.5762 -88.4756 18.1331 -6.7272 -3.6168

JOB |

Energies

Energy Value Units
SCF Done: -1345.91685367 Eh
Zero-point correction 0.180168 Eh
Thermal correction to Energy 0.193616 Eh
Thermal correction to Enthalpy 0.194561 Eh
Thermal correction to Gibbs Free Energy 0.138515 Eh
Sum of electronic and zero-point Energies -1345.736686 Eh
Sum of electronic and thermal Energies -1345.723237 Eh
Sum of electronic and thermal Enthalpies -1345.722293 Eh
Sum of electronic and thermal Free Energies -1345.778339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5659 -6.8769 -0.8730 7.7955

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.8941 -84.5762 -88.4756 18.1331 -6.7272 -3.6168

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