GENERAL INFO

Title: 000061463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 2 O 4 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: -699.582575142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5258 -0.0113 -0.8040 0.9607

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.3086 -40.1151 -29.9858 2.1150 -0.8425 1.0256

JOB |

Energies

Energy Value Units
SCF Done: -699.582591812 Eh
Zero-point correction 0.031540 Eh
Thermal correction to Energy 0.038342 Eh
Thermal correction to Enthalpy 0.039286 Eh
Thermal correction to Gibbs Free Energy 0.001036 Eh
Sum of electronic and zero-point Energies -699.551052 Eh
Sum of electronic and thermal Energies -699.544250 Eh
Sum of electronic and thermal Enthalpies -699.543305 Eh
Sum of electronic and thermal Free Energies -699.581556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3288 -0.2451 0.8689 0.9608

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.6854 -38.7225 -31.8193 -0.9463 -3.8000 -3.4115

Report data Creative Commons License
This HTML file Creative Commons License