GENERAL INFO

Title: SDA_S_H+2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486389
Program: Gaussian 16 ES64L-G16RevA.03
Author: Ahmed, Yusef
Formula: C16H18N3S2
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: -1580.20028244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4827 1.7958 -0.8529 4.9038

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1350 -138.0164 -120.5329 1.6322 4.1200 -2.6330

JOB |

Energies

Energy Value Units
SCF Done: -1580.20028244 Eh
Zero-point correction 0.311886 Eh
Thermal correction to Energy 0.331635 Eh
Thermal correction to Enthalpy 0.332579 Eh
Thermal correction to Gibbs Free Energy 0.261455 Eh
Sum of electronic and zero-point Energies -1579.888397 Eh
Sum of electronic and thermal Energies -1579.868647 Eh
Sum of electronic and thermal Enthalpies -1579.867703 Eh
Sum of electronic and thermal Free Energies -1579.938828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4827 1.7958 -0.8529 4.9038

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1351 -138.0164 -120.5330 1.6322 4.1200 -2.6330

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