GENERAL INFO

Title: SDA_O_H+1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486391
Program: Gaussian 16 ES64L-G16RevA.03
Author: Ahmed, Yusef
Formula: C16H18N3OS
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1257.24350982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7606 -6.0067 3.3165 7.3960

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7683 -104.6861 -118.2766 -4.8332 0.0766 -14.3400

JOB |

Energies

Energy Value Units
SCF Done: -1257.24350982 Eh
Zero-point correction 0.314696 Eh
Thermal correction to Energy 0.333910 Eh
Thermal correction to Enthalpy 0.334854 Eh
Thermal correction to Gibbs Free Energy 0.264613 Eh
Sum of electronic and zero-point Energies -1256.928814 Eh
Sum of electronic and thermal Energies -1256.909600 Eh
Sum of electronic and thermal Enthalpies -1256.908656 Eh
Sum of electronic and thermal Free Energies -1256.978897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7606 -6.0067 3.3165 7.3960

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7683 -104.6861 -118.2766 -4.8332 0.0766 -14.3400

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