GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/bHn/bH6 13
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/413959
Program: Gaussian 16 ES64L-G16RevC.02
Author: Rabbani, S M Gulam
Formula: H6Mo7S24
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -10036.5732071 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7586 -3.9530 1.3416 4.2429

Quadrupole moment

XX YY ZZ XY XZ YZ
-465.9711 -462.8380 -478.9711 4.2820 3.6425 -0.7147

JOB |

Energies

Energy Value Units
SCF Done: -10036.5732071 Eh
Zero-point correction 0.102844 Eh
Thermal correction to Energy 0.152180 Eh
Thermal correction to Enthalpy 0.153124 Eh
Thermal correction to Gibbs Free Energy 0.020689 Eh
Sum of electronic and zero-point Energies -10036.470363 Eh
Sum of electronic and thermal Energies -10036.421027 Eh
Sum of electronic and thermal Enthalpies -10036.420083 Eh
Sum of electronic and thermal Free Energies -10036.552518 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7585 -3.9531 1.3416 4.2429

Quadrupole moment

XX YY ZZ XY XZ YZ
-465.9711 -462.8381 -478.9711 4.2816 3.6426 -0.7146

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