GENERAL INFO

Title: 000111366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88516
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -1315.16288747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5791 5.7973 0.6482 8.7928

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1676 -121.5742 -118.0056 16.2382 -3.4542 1.3250

JOB |

Energies

Energy Value Units
SCF Done: -1315.16284135 Eh
Zero-point correction 0.278680 Eh
Thermal correction to Energy 0.300266 Eh
Thermal correction to Enthalpy 0.301210 Eh
Thermal correction to Gibbs Free Energy 0.226107 Eh
Sum of electronic and zero-point Energies -1314.884161 Eh
Sum of electronic and thermal Energies -1314.862576 Eh
Sum of electronic and thermal Enthalpies -1314.861632 Eh
Sum of electronic and thermal Free Energies -1314.936734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8123 4.9246 2.5788 8.7925

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0185 -117.4924 -118.1103 13.8988 1.8165 -0.2463

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