GENERAL INFO

Title: 000187489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -1311.54872096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2873 0.9255 3.0182 7.0354

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4483 -106.7581 -118.9332 -1.3047 -2.3659 -6.7377

JOB |

Energies

Energy Value Units
SCF Done: -1311.54867505 Eh
Zero-point correction 0.210338 Eh
Thermal correction to Energy 0.231007 Eh
Thermal correction to Enthalpy 0.231951 Eh
Thermal correction to Gibbs Free Energy 0.153934 Eh
Sum of electronic and zero-point Energies -1311.338337 Eh
Sum of electronic and thermal Energies -1311.317669 Eh
Sum of electronic and thermal Enthalpies -1311.316724 Eh
Sum of electronic and thermal Free Energies -1311.394741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1070 0.7558 -3.4100 7.0353

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3949 -105.2076 -121.7295 1.5488 -2.3355 5.0265

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