GENERAL INFO

Title: 000290747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14N2O5S2
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: -1898.23490922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8517 -4.5985 4.3144 8.6024

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8143 -159.8192 -154.2027 21.0041 -16.7647 11.9865

JOB |

Energies

Energy Value Units
SCF Done: -1898.23494761 Eh
Zero-point correction 0.275899 Eh
Thermal correction to Energy 0.299710 Eh
Thermal correction to Enthalpy 0.300654 Eh
Thermal correction to Gibbs Free Energy 0.217654 Eh
Sum of electronic and zero-point Energies -1897.959049 Eh
Sum of electronic and thermal Energies -1897.935238 Eh
Sum of electronic and thermal Enthalpies -1897.934294 Eh
Sum of electronic and thermal Free Energies -1898.017294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3021 -0.1340 5.8537 8.6023

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4775 -144.9120 -163.9506 1.0089 -28.0018 2.0424

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