GENERAL INFO

Title: 000162410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 N 1 O 6 S 1
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: -1213.14351913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1570 0.5914 -2.0891 7.4791

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5988 -105.4270 -104.3434 -6.1734 10.8689 -0.7195

JOB |

Energies

Energy Value Units
SCF Done: -1213.14353480 Eh
Zero-point correction 0.167865 Eh
Thermal correction to Energy 0.184422 Eh
Thermal correction to Enthalpy 0.185367 Eh
Thermal correction to Gibbs Free Energy 0.124053 Eh
Sum of electronic and zero-point Energies -1212.975670 Eh
Sum of electronic and thermal Energies -1212.959112 Eh
Sum of electronic and thermal Enthalpies -1212.958168 Eh
Sum of electronic and thermal Free Energies -1213.019481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1856 -0.6067 1.9838 7.4791

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3742 -100.9012 -105.7693 9.9109 -3.4609 -0.7676

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