GENERAL INFO

Title: 000081557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 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: -1589.00069734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.0006 2.2344 2.2344

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1014 -96.2287 -114.0846 7.7343 0.0046 0.0051

JOB |

Energies

Energy Value Units
SCF Done: -1589.00067931 Eh
Zero-point correction 0.151773 Eh
Thermal correction to Energy 0.169766 Eh
Thermal correction to Enthalpy 0.170710 Eh
Thermal correction to Gibbs Free Energy 0.106282 Eh
Sum of electronic and zero-point Energies -1588.848906 Eh
Sum of electronic and thermal Energies -1588.830914 Eh
Sum of electronic and thermal Enthalpies -1588.829969 Eh
Sum of electronic and thermal Free Energies -1588.894398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.0006 2.2344 2.2344

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7286 -95.6014 -114.4353 6.6668 0.0043 0.0053

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