GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/bHn/bH5 4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/413982
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: -10036.1124167 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4472 -4.9749 0.5807 5.2136

Quadrupole moment

XX YY ZZ XY XZ YZ
-557.4697 -530.5538 -476.7085 -6.9108 2.6100 13.4377

JOB |

Energies

Energy Value Units
SCF Done: -10036.1124167 Eh
Zero-point correction 0.094416 Eh
Thermal correction to Energy 0.143534 Eh
Thermal correction to Enthalpy 0.144479 Eh
Thermal correction to Gibbs Free Energy 0.012455 Eh
Sum of electronic and zero-point Energies -10036.018000 Eh
Sum of electronic and thermal Energies -10035.968882 Eh
Sum of electronic and thermal Enthalpies -10035.967938 Eh
Sum of electronic and thermal Free Energies -10036.099962 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4471 -4.9749 0.5807 5.2136

Quadrupole moment

XX YY ZZ XY XZ YZ
-557.4697 -530.5537 -476.7085 -6.9107 2.6099 13.4377

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