GENERAL INFO

Title: SIA_NH_Exo_NH2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486363
Program: Gaussian 16 ES64L-G16RevA.03
Author: Ahmed, Yusef
Formula: C2H6N4OS
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: -771.737283838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7879 -0.3605 1.8764 5.1550

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.7922 -55.2888 -56.9102 2.9538 -9.1485 -1.3644

JOB |

Energies

Energy Value Units
SCF Done: -771.737283838 Eh
Zero-point correction 0.101802 Eh
Thermal correction to Energy 0.110411 Eh
Thermal correction to Enthalpy 0.111355 Eh
Thermal correction to Gibbs Free Energy 0.068785 Eh
Sum of electronic and zero-point Energies -771.635482 Eh
Sum of electronic and thermal Energies -771.626873 Eh
Sum of electronic and thermal Enthalpies -771.625929 Eh
Sum of electronic and thermal Free Energies -771.668499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7879 -0.3605 1.8764 5.1550

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.7922 -55.2888 -56.9102 2.9538 -9.1485 -1.3644

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