GENERAL INFO

Title: 000197457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1234.91055261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1202 2.0417 -0.1684 2.3349

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7040 -86.2426 -107.0359 -5.6782 1.5016 8.9822

JOB |

Energies

Energy Value Units
SCF Done: -1234.91052487 Eh
Zero-point correction 0.165470 Eh
Thermal correction to Energy 0.185219 Eh
Thermal correction to Enthalpy 0.186163 Eh
Thermal correction to Gibbs Free Energy 0.113561 Eh
Sum of electronic and zero-point Energies -1234.745054 Eh
Sum of electronic and thermal Energies -1234.725306 Eh
Sum of electronic and thermal Enthalpies -1234.724362 Eh
Sum of electronic and thermal Free Energies -1234.796964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5948 2.2216 -0.4083 2.3358

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1868 -98.9059 -108.3462 -9.3929 -4.7014 7.0212

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