GENERAL INFO

Title: 000024347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 2 O 5 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: -1172.69112355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2259 0.3541 -0.7728 0.8796

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5396 -57.8344 -53.0188 4.9381 -2.1761 -4.6824

JOB |

Energies

Energy Value Units
SCF Done: -1172.69111778 Eh
Zero-point correction 0.034679 Eh
Thermal correction to Energy 0.044876 Eh
Thermal correction to Enthalpy 0.045820 Eh
Thermal correction to Gibbs Free Energy -0.003017 Eh
Sum of electronic and zero-point Energies -1172.656439 Eh
Sum of electronic and thermal Energies -1172.646242 Eh
Sum of electronic and thermal Enthalpies -1172.645298 Eh
Sum of electronic and thermal Free Energies -1172.694135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1820 -0.2947 -0.8091 0.8801

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4344 -58.9023 -52.2326 4.4360 2.2097 4.4925

Report data Creative Commons License
This HTML file Creative Commons License