GENERAL INFO

Title: 000089871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57743
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 1 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: -1 1

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -796.586206160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3713 0.7726 -0.8012 2.6195

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.6098 -31.3922 -31.2864 0.7887 -0.8179 -1.4557

JOB |

Energies

Energy Value Units
SCF Done: -796.586225946 Eh
Zero-point correction 0.007597 Eh
Thermal correction to Energy 0.010868 Eh
Thermal correction to Enthalpy 0.011813 Eh
Thermal correction to Gibbs Free Energy -0.017116 Eh
Sum of electronic and zero-point Energies -796.578629 Eh
Sum of electronic and thermal Energies -796.575357 Eh
Sum of electronic and thermal Enthalpies -796.574413 Eh
Sum of electronic and thermal Free Energies -796.603342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0904 -2.3399 0.0000 2.5815

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.9884 -36.4625 -32.7958 1.3409 0.0000 0.0000

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