GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/bHn/bH6 17
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/413955
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: -10036.5766496 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9183 1.2145 0.6807 4.1583

Quadrupole moment

XX YY ZZ XY XZ YZ
-457.8966 -487.1000 -464.6944 15.6097 -4.5704 -1.7292

JOB |

Energies

Energy Value Units
SCF Done: -10036.5766496 Eh
Zero-point correction 0.104212 Eh
Thermal correction to Energy 0.153127 Eh
Thermal correction to Enthalpy 0.154071 Eh
Thermal correction to Gibbs Free Energy 0.023952 Eh
Sum of electronic and zero-point Energies -10036.472438 Eh
Sum of electronic and thermal Energies -10036.423523 Eh
Sum of electronic and thermal Enthalpies -10036.422579 Eh
Sum of electronic and thermal Free Energies -10036.552698 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9183 1.2146 0.6808 4.1583

Quadrupole moment

XX YY ZZ XY XZ YZ
-457.8968 -487.0996 -464.6944 15.6095 -4.5705 -1.7293

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