GENERAL INFO

Title: 000007117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3067
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: -1083.73639839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6866 -0.9606 -1.2694 5.9052

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0833 -88.2973 -100.5849 -11.2985 10.4199 0.2642

JOB |

Energies

Energy Value Units
SCF Done: -1083.73636349 Eh
Zero-point correction 0.158030 Eh
Thermal correction to Energy 0.171870 Eh
Thermal correction to Enthalpy 0.172814 Eh
Thermal correction to Gibbs Free Energy 0.117051 Eh
Sum of electronic and zero-point Energies -1083.578333 Eh
Sum of electronic and thermal Energies -1083.564494 Eh
Sum of electronic and thermal Enthalpies -1083.563550 Eh
Sum of electronic and thermal Free Energies -1083.619312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6441 -1.0251 1.4019 5.9053

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9210 -87.9696 -100.9200 11.6418 9.4729 -0.6773

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