GENERAL INFO

Title: SDA_S_H+1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486383
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: -1580.21231032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1963 -5.2904 -3.1393 6.1548

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9782 -119.6685 -118.8024 0.3836 2.3030 10.7558

JOB |

Energies

Energy Value Units
SCF Done: -1580.21231032 Eh
Zero-point correction 0.311852 Eh
Thermal correction to Energy 0.331667 Eh
Thermal correction to Enthalpy 0.332611 Eh
Thermal correction to Gibbs Free Energy 0.261089 Eh
Sum of electronic and zero-point Energies -1579.900458 Eh
Sum of electronic and thermal Energies -1579.880644 Eh
Sum of electronic and thermal Enthalpies -1579.879699 Eh
Sum of electronic and thermal Free Energies -1579.951222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1963 -5.2904 -3.1394 6.1548

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9782 -119.6686 -118.8024 0.3836 2.3030 10.7559

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