GENERAL INFO

Title: 000022574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 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: -1173.97150344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3255 -4.2320 -0.2217 10.2433

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9399 -75.5806 -102.5313 -1.3826 -0.9397 3.7810

JOB |

Energies

Energy Value Units
SCF Done: -1173.97151360 Eh
Zero-point correction 0.143111 Eh
Thermal correction to Energy 0.157829 Eh
Thermal correction to Enthalpy 0.158773 Eh
Thermal correction to Gibbs Free Energy 0.101946 Eh
Sum of electronic and zero-point Energies -1173.828402 Eh
Sum of electronic and thermal Energies -1173.813685 Eh
Sum of electronic and thermal Enthalpies -1173.812740 Eh
Sum of electronic and thermal Free Energies -1173.869568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3555 4.1525 -0.3922 10.2432

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6837 -75.3898 -102.9256 0.1767 0.1842 2.2572

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