GENERAL INFO

Title: SDA_S_H+3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486392
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: -1580.20486427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3263 -5.5317 2.0692 6.3477

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8836 -109.2688 -127.3303 14.1593 1.1099 -3.0113

JOB |

Energies

Energy Value Units
SCF Done: -1580.20486427 Eh
Zero-point correction 0.311427 Eh
Thermal correction to Energy 0.331257 Eh
Thermal correction to Enthalpy 0.332202 Eh
Thermal correction to Gibbs Free Energy 0.260733 Eh
Sum of electronic and zero-point Energies -1579.893437 Eh
Sum of electronic and thermal Energies -1579.873607 Eh
Sum of electronic and thermal Enthalpies -1579.872663 Eh
Sum of electronic and thermal Free Energies -1579.944132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3263 -5.5317 2.0693 6.3477

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8836 -109.2688 -127.3303 14.1593 1.1099 -3.0113

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