GENERAL INFO

Title: SDA_Se_Schleyer
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486427
Program: Gaussian 16 ES64L-G16RevA.03
Author: Ahmed, Yusef
Formula: C3H7N3SeS
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: -3081.79423331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0908 2.1626 -0.1751 2.4285

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7146 -66.7183 -68.0377 -2.2046 6.5101 -0.3776

JOB |

Energies

Energy Value Units
SCF Done: -3081.79423331 Eh
Zero-point correction 0.107258 Eh
Thermal correction to Energy 0.116715 Eh
Thermal correction to Enthalpy 0.117660 Eh
Thermal correction to Gibbs Free Energy 0.071829 Eh
Sum of electronic and zero-point Energies -3081.686975 Eh
Sum of electronic and thermal Energies -3081.677518 Eh
Sum of electronic and thermal Enthalpies -3081.676574 Eh
Sum of electronic and thermal Free Energies -3081.722404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0908 2.1626 -0.1751 2.4285

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7146 -66.7183 -68.0377 -2.2046 6.5101 -0.3776

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