GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH6 2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473982
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: -10036.4897378 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2143 2.1260 0.7719 2.2719

Quadrupole moment

XX YY ZZ XY XZ YZ
-475.6162 -467.4119 -474.7222 7.8472 -2.2662 3.4505

JOB |

Energies

Energy Value Units
SCF Done: -10036.4897378 Eh
Zero-point correction 0.095294 Eh
Thermal correction to Energy 0.149543 Eh
Thermal correction to Enthalpy 0.150487 Eh
Thermal correction to Gibbs Free Energy 0.004245 Eh
Sum of electronic and zero-point Energies -10036.394444 Eh
Sum of electronic and thermal Energies -10036.340195 Eh
Sum of electronic and thermal Enthalpies -10036.339250 Eh
Sum of electronic and thermal Free Energies -10036.485492 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2143 2.1259 0.7719 2.2719

Quadrupole moment

XX YY ZZ XY XZ YZ
-475.6161 -467.4121 -474.7223 7.8469 -2.2660 3.4506

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