GENERAL INFO

Title: 000138569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 O 2 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: -855.122818341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4328 0.0007 0.0027 5.4328

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1434 -77.4857 -70.9873 0.0011 -0.0049 -0.0032

JOB |

Energies

Energy Value Units
SCF Done: -855.122818344 Eh
Zero-point correction 0.097332 Eh
Thermal correction to Energy 0.105855 Eh
Thermal correction to Enthalpy 0.106799 Eh
Thermal correction to Gibbs Free Energy 0.063334 Eh
Sum of electronic and zero-point Energies -855.025487 Eh
Sum of electronic and thermal Energies -855.016964 Eh
Sum of electronic and thermal Enthalpies -855.016019 Eh
Sum of electronic and thermal Free Energies -855.059484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4328 0.0001 -0.0021 5.4328

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2315 -77.4857 -70.9873 0.0001 -0.0048 0.0019

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