GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/bHn/bH6 5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/413967
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: -10036.5737633 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1522 -0.0299 2.2898 3.1426

Quadrupole moment

XX YY ZZ XY XZ YZ
-452.1617 -477.2494 -477.2258 12.6387 9.6129 6.4270

JOB |

Energies

Energy Value Units
SCF Done: -10036.5737633 Eh
Zero-point correction 0.103759 Eh
Thermal correction to Energy 0.152680 Eh
Thermal correction to Enthalpy 0.153624 Eh
Thermal correction to Gibbs Free Energy 0.023467 Eh
Sum of electronic and zero-point Energies -10036.470004 Eh
Sum of electronic and thermal Energies -10036.421083 Eh
Sum of electronic and thermal Enthalpies -10036.420139 Eh
Sum of electronic and thermal Free Energies -10036.550296 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1522 -0.0299 2.2898 3.1426

Quadrupole moment

XX YY ZZ XY XZ YZ
-452.1616 -477.2495 -477.2258 12.6386 9.6129 6.4270

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