GENERAL INFO

Title: 000080774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 N 2 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: -1229.13831248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.6819 -0.5968 0.1886 11.6987

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3647 -101.3327 -105.8770 8.5858 3.5986 2.1211

JOB |

Energies

Energy Value Units
SCF Done: -1229.13828452 Eh
Zero-point correction 0.159040 Eh
Thermal correction to Energy 0.175065 Eh
Thermal correction to Enthalpy 0.176009 Eh
Thermal correction to Gibbs Free Energy 0.115960 Eh
Sum of electronic and zero-point Energies -1228.979245 Eh
Sum of electronic and thermal Energies -1228.963220 Eh
Sum of electronic and thermal Enthalpies -1228.962276 Eh
Sum of electronic and thermal Free Energies -1229.022325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.4159 -2.3466 -1.0121 11.6985

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8370 -100.1364 -106.0149 -6.6533 2.5158 -2.4503

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