GENERAL INFO

Title: 000084548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 O 4 S 2
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: -1480.58731955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0147 0.0140 -0.0002 0.0203

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6414 -103.6095 -109.2029 7.3834 -0.0003 0.0027

JOB |

Energies

Energy Value Units
SCF Done: -1480.58731633 Eh
Zero-point correction 0.136545 Eh
Thermal correction to Energy 0.151363 Eh
Thermal correction to Enthalpy 0.152307 Eh
Thermal correction to Gibbs Free Energy 0.091052 Eh
Sum of electronic and zero-point Energies -1480.450771 Eh
Sum of electronic and thermal Energies -1480.435953 Eh
Sum of electronic and thermal Enthalpies -1480.435009 Eh
Sum of electronic and thermal Free Energies -1480.496264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0149 -0.0138 0.0002 0.0203

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8818 -103.3685 -109.2028 -7.7917 0.0004 0.0027

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