GENERAL INFO

Title: 000007388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 O 6 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: -1478.39966355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1692 -3.3104 2.9911 4.4648

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9939 -91.4497 -100.6421 0.7669 0.3955 7.4258

JOB |

Energies

Energy Value Units
SCF Done: -1478.39963667 Eh
Zero-point correction 0.117761 Eh
Thermal correction to Energy 0.133340 Eh
Thermal correction to Enthalpy 0.134284 Eh
Thermal correction to Gibbs Free Energy 0.073367 Eh
Sum of electronic and zero-point Energies -1478.281876 Eh
Sum of electronic and thermal Energies -1478.266296 Eh
Sum of electronic and thermal Enthalpies -1478.265352 Eh
Sum of electronic and thermal Free Energies -1478.326269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0416 3.2499 3.0612 4.4648

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0324 -90.4547 -101.2001 0.2680 0.1289 -7.0610

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