GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/bHn/bH2 17
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414013
Program: Gaussian 16 ES64L-G16RevA.03
Author: Rabbani, S M Gulam
Formula: H2Mo7S24
Calculation type: Geometry optimization Minimum
Method(s): UM06L
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -4 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -10034.1275510 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6275 -0.6381 0.4740 1.8112

Quadrupole moment

XX YY ZZ XY XZ YZ
-732.6922 -742.0009 -527.9124 2.1096 4.3276 5.6648

JOB |

Energies

Energy Value Units
SCF Done: -10034.1275510 Eh
Zero-point correction 0.065374 Eh
Thermal correction to Energy 0.114565 Eh
Thermal correction to Enthalpy 0.115509 Eh
Thermal correction to Gibbs Free Energy -0.017765 Eh
Sum of electronic and zero-point Energies -10034.062177 Eh
Sum of electronic and thermal Energies -10034.012986 Eh
Sum of electronic and thermal Enthalpies -10034.012042 Eh
Sum of electronic and thermal Free Energies -10034.145316 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6274 -0.6380 0.4740 1.8112

Quadrupole moment

XX YY ZZ XY XZ YZ
-732.6919 -742.0014 -527.9124 2.1097 4.3276 5.6649

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