GENERAL INFO

Title: SDA_O-
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486355
Program: Gaussian 16 ES64L-G16RevA.03
Author: Ahmed, Yusef
Formula: C16H16N3OS
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: -1256.28173358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8077 -14.4660 4.5153 17.5280

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6232 -176.9013 -140.1157 -27.2189 4.4921 13.6554

JOB |

Energies

Energy Value Units
SCF Done: -1256.28173358 Eh
Zero-point correction 0.289711 Eh
Thermal correction to Energy 0.308605 Eh
Thermal correction to Enthalpy 0.309549 Eh
Thermal correction to Gibbs Free Energy 0.240223 Eh
Sum of electronic and zero-point Energies -1255.992022 Eh
Sum of electronic and thermal Energies -1255.973128 Eh
Sum of electronic and thermal Enthalpies -1255.972184 Eh
Sum of electronic and thermal Free Energies -1256.041510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8077 -14.4660 4.5153 17.5280

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6231 -176.9014 -140.1157 -27.2189 4.4921 13.6554

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