GENERAL INFO

Title: 000075682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47907
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 6 O 8 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: -1611.47559173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0078 5.0068 -3.2922 5.9923

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.4065 -168.4014 -163.1414 0.0053 0.0894 -9.1823

JOB |

Energies

Energy Value Units
SCF Done: -1611.47572760 Eh
Zero-point correction 0.186597 Eh
Thermal correction to Energy 0.207100 Eh
Thermal correction to Enthalpy 0.208044 Eh
Thermal correction to Gibbs Free Energy 0.135238 Eh
Sum of electronic and zero-point Energies -1611.289131 Eh
Sum of electronic and thermal Energies -1611.268628 Eh
Sum of electronic and thermal Enthalpies -1611.267684 Eh
Sum of electronic and thermal Free Energies -1611.340489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0140 4.7195 -3.6917 5.9919

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.4062 -170.6791 -161.1677 0.0330 0.0344 -8.6327

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