GENERAL INFO

Title: 000004437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 5 O 9 S 3
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: -3 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2253.32889417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7967 1.1454 -0.0845 2.1324

Quadrupole moment

XX YY ZZ XY XZ YZ
-395.5639 -275.6484 -187.1095 4.9216 4.8142 1.0052

JOB |

Energies

Energy Value Units
SCF Done: -2253.32890279 Eh
Zero-point correction 0.141262 Eh
Thermal correction to Energy 0.162845 Eh
Thermal correction to Enthalpy 0.163789 Eh
Thermal correction to Gibbs Free Energy 0.087304 Eh
Sum of electronic and zero-point Energies -2253.187641 Eh
Sum of electronic and thermal Energies -2253.166058 Eh
Sum of electronic and thermal Enthalpies -2253.165114 Eh
Sum of electronic and thermal Free Energies -2253.241599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2389 1.0164 -0.0192 1.6026

Quadrupole moment

XX YY ZZ XY XZ YZ
-395.6776 -275.5214 -186.9846 3.2110 0.0030 0.0385

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