GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/bHn/bH5 13
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/413973
Program: Gaussian 16 ES64L-G16RevC.02
Author: Rabbani, S M Gulam
Formula: H5Mo7S24
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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -10036.1189755 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5322 0.3534 1.6875 2.3065

Quadrupole moment

XX YY ZZ XY XZ YZ
-539.8327 -523.8253 -489.3875 9.8548 -4.3807 -8.1684

JOB |

Energies

Energy Value Units
SCF Done: -10036.1189755 Eh
Zero-point correction 0.094207 Eh
Thermal correction to Energy 0.143137 Eh
Thermal correction to Enthalpy 0.144081 Eh
Thermal correction to Gibbs Free Energy 0.013515 Eh
Sum of electronic and zero-point Energies -10036.024768 Eh
Sum of electronic and thermal Energies -10035.975838 Eh
Sum of electronic and thermal Enthalpies -10035.974894 Eh
Sum of electronic and thermal Free Energies -10036.105461 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5321 0.3533 1.6875 2.3064

Quadrupole moment

XX YY ZZ XY XZ YZ
-539.8326 -523.8254 -489.3875 9.8548 -4.3807 -8.1684

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