GENERAL INFO

Title: 000135808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 N 1 O 9 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: -1362.53385082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5256 0.0874 3.2768 5.5880

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9623 -93.6465 -113.6469 2.8214 -4.8078 -6.1007

JOB |

Energies

Energy Value Units
SCF Done: -1362.53386854 Eh
Zero-point correction 0.168595 Eh
Thermal correction to Energy 0.187695 Eh
Thermal correction to Enthalpy 0.188639 Eh
Thermal correction to Gibbs Free Energy 0.119875 Eh
Sum of electronic and zero-point Energies -1362.365273 Eh
Sum of electronic and thermal Energies -1362.346173 Eh
Sum of electronic and thermal Enthalpies -1362.345229 Eh
Sum of electronic and thermal Free Energies -1362.413993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4936 0.2144 -3.3152 5.5883

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3493 -92.9533 -114.2072 -2.5217 -3.7369 5.5176

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