GENERAL INFO

Title: 000023339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 O 8 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: -1632.30814840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2952 -3.6938 -3.0180 5.7974

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8935 -105.2950 -118.4183 11.3338 2.1527 -3.3457

JOB |

Energies

Energy Value Units
SCF Done: -1632.30817309 Eh
Zero-point correction 0.194381 Eh
Thermal correction to Energy 0.213578 Eh
Thermal correction to Enthalpy 0.214522 Eh
Thermal correction to Gibbs Free Energy 0.146346 Eh
Sum of electronic and zero-point Energies -1632.113792 Eh
Sum of electronic and thermal Energies -1632.094595 Eh
Sum of electronic and thermal Enthalpies -1632.093651 Eh
Sum of electronic and thermal Free Energies -1632.161828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2496 3.5016 -3.2846 5.7974

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0105 -104.2729 -119.1934 11.4453 -2.6724 2.3199

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