GENERAL INFO

Title: SIA_Se
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486411
Program: Gaussian 16 ES64L-G16RevA.03
Author: Ahmed, Yusef
Formula: C2H4N2OSeS
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: -3062.40263627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7884 0.9967 2.8348 3.1067

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2228 -60.8270 -63.0941 -5.0271 7.0878 0.0450

JOB |

Energies

Energy Value Units
SCF Done: -3062.40263627 Eh
Zero-point correction 0.068858 Eh
Thermal correction to Energy 0.076213 Eh
Thermal correction to Enthalpy 0.077157 Eh
Thermal correction to Gibbs Free Energy 0.036113 Eh
Sum of electronic and zero-point Energies -3062.333778 Eh
Sum of electronic and thermal Energies -3062.326423 Eh
Sum of electronic and thermal Enthalpies -3062.325479 Eh
Sum of electronic and thermal Free Energies -3062.366523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7884 0.9968 2.8348 3.1067

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2228 -60.8270 -63.0941 -5.0271 7.0878 0.0450

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