GENERAL INFO

Title: 000007089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3097
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: -1083.73543306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1011 2.7635 -1.4384 6.8505

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1435 -92.6443 -100.5166 4.8531 9.4717 1.8909

JOB |

Energies

Energy Value Units
SCF Done: -1083.73545689 Eh
Zero-point correction 0.157966 Eh
Thermal correction to Energy 0.171813 Eh
Thermal correction to Enthalpy 0.172758 Eh
Thermal correction to Gibbs Free Energy 0.116999 Eh
Sum of electronic and zero-point Energies -1083.577491 Eh
Sum of electronic and thermal Energies -1083.563644 Eh
Sum of electronic and thermal Enthalpies -1083.562699 Eh
Sum of electronic and thermal Free Energies -1083.618458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1570 2.6131 1.4803 6.8504

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0307 -92.5022 -100.8241 -5.6612 9.0201 -1.6295

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