GENERAL INFO

Title: SDA_Se_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486394
Program: Gaussian 16 ES64L-G16RevA.03
Author: Ahmed, Yusef
Formula: C2H5N3SeS
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: -3042.52293337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5819 1.7377 1.4265 2.7490

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8452 -63.2194 -56.8851 -2.6455 3.9887 1.0516

JOB |

Energies

Energy Value Units
SCF Done: -3042.52293337 Eh
Zero-point correction 0.079641 Eh
Thermal correction to Energy 0.087408 Eh
Thermal correction to Enthalpy 0.088352 Eh
Thermal correction to Gibbs Free Energy 0.046617 Eh
Sum of electronic and zero-point Energies -3042.443293 Eh
Sum of electronic and thermal Energies -3042.435526 Eh
Sum of electronic and thermal Enthalpies -3042.434582 Eh
Sum of electronic and thermal Free Energies -3042.476316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5819 1.7377 1.4265 2.7490

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8452 -63.2194 -56.8851 -2.6455 3.9887 1.0516

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