GENERAL INFO

Title: 000008960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 O 7 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: -1461.40628416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0106 -0.4439 0.2147 8.0258

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0271 -129.0973 -140.0737 -18.6314 -1.4583 2.9738

JOB |

Energies

Energy Value Units
SCF Done: -1461.40633986 Eh
Zero-point correction 0.193039 Eh
Thermal correction to Energy 0.211547 Eh
Thermal correction to Enthalpy 0.212491 Eh
Thermal correction to Gibbs Free Energy 0.146628 Eh
Sum of electronic and zero-point Energies -1461.213301 Eh
Sum of electronic and thermal Energies -1461.194793 Eh
Sum of electronic and thermal Enthalpies -1461.193849 Eh
Sum of electronic and thermal Free Energies -1461.259712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0071 0.3842 -0.3891 8.0258

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7949 -128.5088 -140.5512 18.6775 -0.5545 2.3317

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