GENERAL INFO

Title: 000118222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 O 6 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: -1122.13262322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8651 4.2544 -1.3640 4.8414

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1024 -87.0571 -96.1944 -8.6112 16.8306 1.4252

JOB |

Energies

Energy Value Units
SCF Done: -1122.13261807 Eh
Zero-point correction 0.189045 Eh
Thermal correction to Energy 0.207098 Eh
Thermal correction to Enthalpy 0.208042 Eh
Thermal correction to Gibbs Free Energy 0.138832 Eh
Sum of electronic and zero-point Energies -1121.943573 Eh
Sum of electronic and thermal Energies -1121.925520 Eh
Sum of electronic and thermal Enthalpies -1121.924576 Eh
Sum of electronic and thermal Free Energies -1121.993786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9350 4.2843 -1.1573 4.8414

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6770 -87.1386 -93.8878 -7.5173 15.1605 0.6273

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