GENERAL INFO

Title: 000075662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 N 2 O 2 S 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1674.10821927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2171 0.1785 4.6552 4.6636

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9838 -133.0369 -156.5607 17.4934 0.1654 -0.1179

JOB |

Energies

Energy Value Units
SCF Done: -1674.10823326 Eh
Zero-point correction 0.287616 Eh
Thermal correction to Energy 0.309161 Eh
Thermal correction to Enthalpy 0.310106 Eh
Thermal correction to Gibbs Free Energy 0.233907 Eh
Sum of electronic and zero-point Energies -1673.820617 Eh
Sum of electronic and thermal Energies -1673.799072 Eh
Sum of electronic and thermal Enthalpies -1673.798128 Eh
Sum of electronic and thermal Free Energies -1673.874326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3009 -4.6528 0.1026 4.6636

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4908 -155.9714 -139.5790 -1.4963 14.2585 -0.7059

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