GENERAL INFO

Title: 000006024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 N 2 O 6 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: -1974.65093638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8719 0.7296 -2.3500 3.7819

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6626 -173.1145 -165.1660 -20.2819 -10.3573 -4.1076

JOB |

Energies

Energy Value Units
SCF Done: -1974.65092517 Eh
Zero-point correction 0.302177 Eh
Thermal correction to Energy 0.328241 Eh
Thermal correction to Enthalpy 0.329185 Eh
Thermal correction to Gibbs Free Energy 0.240173 Eh
Sum of electronic and zero-point Energies -1974.348748 Eh
Sum of electronic and thermal Energies -1974.322684 Eh
Sum of electronic and thermal Enthalpies -1974.321740 Eh
Sum of electronic and thermal Free Energies -1974.410752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8437 -2.3922 0.7015 3.7817

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5335 -164.7499 -172.3343 9.3140 21.2728 -3.5636

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