GENERAL INFO

Title: 000066567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39330
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 N 1 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: -1687.13592014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4233 -5.5052 -0.0235 5.5215

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9779 -100.0591 -133.7070 -4.5958 16.9511 3.3547

JOB |

Energies

Energy Value Units
SCF Done: -1687.13590725 Eh
Zero-point correction 0.181346 Eh
Thermal correction to Energy 0.200894 Eh
Thermal correction to Enthalpy 0.201838 Eh
Thermal correction to Gibbs Free Energy 0.133016 Eh
Sum of electronic and zero-point Energies -1686.954561 Eh
Sum of electronic and thermal Energies -1686.935013 Eh
Sum of electronic and thermal Enthalpies -1686.934069 Eh
Sum of electronic and thermal Free Energies -1687.002891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6465 5.4832 0.0536 5.5215

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5620 -99.2476 -134.4083 2.7835 -17.3994 3.0475

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