GENERAL INFO

Title: SDA_Se_Mesyl
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486371
Program: Gaussian 16 ES64L-G16RevA.03
Author: Ahmed, Yusef
Formula: C3H7N3O2SeS2
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: -3630.16355314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8032 -0.1113 0.8465 5.8657

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7896 -79.5030 -96.8779 -1.6388 8.9297 1.5749

JOB |

Energies

Energy Value Units
SCF Done: -3630.16355314 Eh
Zero-point correction 0.118275 Eh
Thermal correction to Energy 0.130515 Eh
Thermal correction to Enthalpy 0.131459 Eh
Thermal correction to Gibbs Free Energy 0.078756 Eh
Sum of electronic and zero-point Energies -3630.045278 Eh
Sum of electronic and thermal Energies -3630.033038 Eh
Sum of electronic and thermal Enthalpies -3630.032094 Eh
Sum of electronic and thermal Free Energies -3630.084798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8032 -0.1113 0.8465 5.8657

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7896 -79.5030 -96.8779 -1.6388 8.9297 1.5749

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