GENERAL INFO

Title: 000024413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 2 O 8 S 2
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: -1397.87479627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0279 3.1242 0.0437 3.1247

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3192 -74.2095 -82.3069 -0.1404 13.0827 0.2554

JOB |

Energies

Energy Value Units
SCF Done: -1397.87481662 Eh
Zero-point correction 0.043010 Eh
Thermal correction to Energy 0.057286 Eh
Thermal correction to Enthalpy 0.058230 Eh
Thermal correction to Gibbs Free Energy -0.000272 Eh
Sum of electronic and zero-point Energies -1397.831807 Eh
Sum of electronic and thermal Energies -1397.817531 Eh
Sum of electronic and thermal Enthalpies -1397.816586 Eh
Sum of electronic and thermal Free Energies -1397.875089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0029 3.1250 -0.0185 3.1251

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0035 -73.8512 -70.6284 0.0453 16.0183 0.0106

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