GENERAL INFO

Title: 000071374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46358
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: -699.557471851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0036 0.0044 2.8001 2.8001

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.0374 -38.7202 -35.4076 6.7417 -0.0112 0.0130

JOB |

Energies

Energy Value Units
SCF Done: -699.557467179 Eh
Zero-point correction 0.031852 Eh
Thermal correction to Energy 0.038487 Eh
Thermal correction to Enthalpy 0.039431 Eh
Thermal correction to Gibbs Free Energy 0.001883 Eh
Sum of electronic and zero-point Energies -699.525615 Eh
Sum of electronic and thermal Energies -699.518980 Eh
Sum of electronic and thermal Enthalpies -699.518036 Eh
Sum of electronic and thermal Free Energies -699.555584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -0.0006 2.8001 2.8001

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.2376 -41.5202 -36.0112 5.4865 0.0007 -0.0015

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