GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH1 2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414147
Program: Gaussian 16 ES64L-G16RevC.02
Author: Rabbani, S M Gulam
Formula: HMo7S24
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: -5 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -10033.3069847 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 1.6163 0.2474 1.6351

Quadrupole moment

XX YY ZZ XY XZ YZ
-825.4086 -802.3740 -572.8597 0.0129 -0.0096 -1.2848

JOB |

Energies

Energy Value Units
SCF Done: -10033.3069847 Eh
Zero-point correction 0.051728 Eh
Thermal correction to Energy 0.104226 Eh
Thermal correction to Enthalpy 0.105170 Eh
Thermal correction to Gibbs Free Energy -0.041035 Eh
Sum of electronic and zero-point Energies -10033.255256 Eh
Sum of electronic and thermal Energies -10033.202759 Eh
Sum of electronic and thermal Enthalpies -10033.201814 Eh
Sum of electronic and thermal Free Energies -10033.348020 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 1.6163 0.2474 1.6352

Quadrupole moment

XX YY ZZ XY XZ YZ
-825.4086 -802.3739 -572.8597 0.0128 -0.0097 -1.2851

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