GENERAL INFO

Title: SIA_SO2_Morpholine
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486414
Program: Gaussian 16 ES64L-G16RevA.03
Author: Ahmed, Yusef
Formula: C6H11N3O4S2
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: -1495.90503392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3797 -3.8572 1.7162 5.4080

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8164 -106.5476 -102.4300 2.5450 -13.4252 -3.7519

JOB |

Energies

Energy Value Units
SCF Done: -1495.90503392 Eh
Zero-point correction 0.195966 Eh
Thermal correction to Energy 0.209916 Eh
Thermal correction to Enthalpy 0.210860 Eh
Thermal correction to Gibbs Free Energy 0.154856 Eh
Sum of electronic and zero-point Energies -1495.709068 Eh
Sum of electronic and thermal Energies -1495.695118 Eh
Sum of electronic and thermal Enthalpies -1495.694174 Eh
Sum of electronic and thermal Free Energies -1495.750178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3797 -3.8572 1.7162 5.4080

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8164 -106.5476 -102.4300 2.5450 -13.4252 -3.7519

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