GENERAL INFO

Title: SIA_O_Exo_NH2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486406
Program: Gaussian 16 ES64L-G16RevA.03
Author: Ahmed, Yusef
Formula: C2H5N3O2S
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: -791.563126255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1356 -2.3780 2.4939 4.6590

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.5425 -57.9612 -55.2125 -2.1263 -7.7857 -1.1127

JOB |

Energies

Energy Value Units
SCF Done: -791.563126255 Eh
Zero-point correction 0.089240 Eh
Thermal correction to Energy 0.097507 Eh
Thermal correction to Enthalpy 0.098451 Eh
Thermal correction to Gibbs Free Energy 0.056442 Eh
Sum of electronic and zero-point Energies -791.473886 Eh
Sum of electronic and thermal Energies -791.465620 Eh
Sum of electronic and thermal Enthalpies -791.464675 Eh
Sum of electronic and thermal Free Energies -791.506684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1356 -2.3780 2.4939 4.6590

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.5425 -57.9612 -55.2125 -2.1263 -7.7857 -1.1127

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