GENERAL INFO

Title: 000109720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85042
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -1572.96468530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0124 5.5506 2.4812 6.7853

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3251 -99.2603 -113.3414 6.3744 -2.4081 -9.4218

JOB |

Energies

Energy Value Units
SCF Done: -1572.96466746 Eh
Zero-point correction 0.162609 Eh
Thermal correction to Energy 0.180842 Eh
Thermal correction to Enthalpy 0.181787 Eh
Thermal correction to Gibbs Free Energy 0.116148 Eh
Sum of electronic and zero-point Energies -1572.802058 Eh
Sum of electronic and thermal Energies -1572.783825 Eh
Sum of electronic and thermal Enthalpies -1572.782881 Eh
Sum of electronic and thermal Free Energies -1572.848520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7497 5.5206 2.8291 6.7854

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6099 -96.6429 -114.8560 6.2362 -1.7593 -8.7043

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