GENERAL INFO

Title: 000072553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 N 2 O 4 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: -1824.39392812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0589 0.1551 5.3717 5.3743

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3834 -179.2244 -162.5010 0.6508 -0.0726 -0.1024

JOB |

Energies

Energy Value Units
SCF Done: -1824.39379605 Eh
Zero-point correction 0.297886 Eh
Thermal correction to Energy 0.321298 Eh
Thermal correction to Enthalpy 0.322243 Eh
Thermal correction to Gibbs Free Energy 0.242654 Eh
Sum of electronic and zero-point Energies -1824.095910 Eh
Sum of electronic and thermal Energies -1824.072498 Eh
Sum of electronic and thermal Enthalpies -1824.071553 Eh
Sum of electronic and thermal Free Energies -1824.151142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1505 5.3702 -0.0588 5.3727

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0404 -161.9507 -177.5589 -0.8571 -9.9552 -0.5448

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