GENERAL INFO

Title: 000067053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 N 2 O 6 S 3
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: -2217.69419711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0123 0.0208 9.6064 9.6065

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3997 -139.4658 -152.8216 -36.1823 -0.0006 0.0045

JOB |

Energies

Energy Value Units
SCF Done: -2217.69421899 Eh
Zero-point correction 0.231268 Eh
Thermal correction to Energy 0.256242 Eh
Thermal correction to Enthalpy 0.257186 Eh
Thermal correction to Gibbs Free Energy 0.176966 Eh
Sum of electronic and zero-point Energies -2217.462951 Eh
Sum of electronic and thermal Energies -2217.437977 Eh
Sum of electronic and thermal Enthalpies -2217.437033 Eh
Sum of electronic and thermal Free Energies -2217.517253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0064 -0.0143 9.6061 9.6061

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0042 -132.8627 -151.1241 -33.9692 0.0248 0.0082

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