GENERAL INFO

Title: 000084954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 O 7 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: -1592.79781335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6180 7.6495 2.5900 8.0997

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3095 -102.0083 -115.3319 4.6064 -0.9464 -2.8936

JOB |

Energies

Energy Value Units
SCF Done: -1592.79779382 Eh
Zero-point correction 0.148683 Eh
Thermal correction to Energy 0.167159 Eh
Thermal correction to Enthalpy 0.168103 Eh
Thermal correction to Gibbs Free Energy 0.102162 Eh
Sum of electronic and zero-point Energies -1592.649111 Eh
Sum of electronic and thermal Energies -1592.630635 Eh
Sum of electronic and thermal Enthalpies -1592.629690 Eh
Sum of electronic and thermal Free Energies -1592.695632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8282 7.6940 2.3922 8.0997

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8459 -99.8024 -115.2419 4.5622 -0.9695 -3.4525

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