GENERAL INFO

Title: 000011277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 O 4 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: -1083.72821878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2983 -2.0714 -0.0817 9.5266

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6952 -78.6522 -103.7501 3.4022 -0.0640 -4.8147

JOB |

Energies

Energy Value Units
SCF Done: -1083.72824190 Eh
Zero-point correction 0.158424 Eh
Thermal correction to Energy 0.172088 Eh
Thermal correction to Enthalpy 0.173032 Eh
Thermal correction to Gibbs Free Energy 0.118395 Eh
Sum of electronic and zero-point Energies -1083.569818 Eh
Sum of electronic and thermal Energies -1083.556154 Eh
Sum of electronic and thermal Enthalpies -1083.555210 Eh
Sum of electronic and thermal Free Energies -1083.609846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3607 -1.7667 0.1047 9.5266

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6891 -77.4916 -104.5516 -1.3313 -0.7142 0.9266

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