GENERAL INFO

Title: 000102949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 O 8 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: -1466.39349348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0092 0.0123 2.2047 2.2048

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0901 -113.2851 -135.7074 8.0129 0.0543 -0.0033

JOB |

Energies

Energy Value Units
SCF Done: -1466.39345280 Eh
Zero-point correction 0.290345 Eh
Thermal correction to Energy 0.315532 Eh
Thermal correction to Enthalpy 0.316476 Eh
Thermal correction to Gibbs Free Energy 0.233320 Eh
Sum of electronic and zero-point Energies -1466.103108 Eh
Sum of electronic and thermal Energies -1466.077921 Eh
Sum of electronic and thermal Enthalpies -1466.076977 Eh
Sum of electronic and thermal Free Energies -1466.160133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0118 2.2036 0.0140 2.2036

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5799 -137.1182 -118.7932 0.0008 -17.8688 0.0250

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