GENERAL INFO

Title: 000006851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3311
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: -1687.13442056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7856 -4.4101 -2.6433 9.3301

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6038 -125.2235 -132.6071 -10.6743 6.7239 -7.8667

JOB |

Energies

Energy Value Units
SCF Done: -1687.13442514 Eh
Zero-point correction 0.180833 Eh
Thermal correction to Energy 0.200531 Eh
Thermal correction to Enthalpy 0.201476 Eh
Thermal correction to Gibbs Free Energy 0.132307 Eh
Sum of electronic and zero-point Energies -1686.953592 Eh
Sum of electronic and thermal Energies -1686.933894 Eh
Sum of electronic and thermal Enthalpies -1686.932950 Eh
Sum of electronic and thermal Free Energies -1687.002118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1320 -5.2970 2.8516 9.3303

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1640 -119.8466 -133.5401 15.1061 4.9468 8.0872

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