GENERAL INFO

Title: 000066702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 O 5 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: -1158.88453250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1455 -1.6853 -1.2147 5.5491

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2957 -89.3662 -106.1533 -14.2320 10.9793 0.7186

JOB |

Energies

Energy Value Units
SCF Done: -1158.88457669 Eh
Zero-point correction 0.161888 Eh
Thermal correction to Energy 0.176882 Eh
Thermal correction to Enthalpy 0.177826 Eh
Thermal correction to Gibbs Free Energy 0.119694 Eh
Sum of electronic and zero-point Energies -1158.722689 Eh
Sum of electronic and thermal Energies -1158.707695 Eh
Sum of electronic and thermal Enthalpies -1158.706750 Eh
Sum of electronic and thermal Free Energies -1158.764883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0491 -1.8584 1.3586 5.5491

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3132 -88.2766 -106.2728 14.2221 10.0234 -1.2214

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