GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH3 26
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414092
Program: Gaussian 16 ES64L-G16RevA.03
Author: Rabbani, S M Gulam
Formula: H3Mo7S24
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: -3 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -10034.8650777 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9208 2.8974 0.9401 3.1822

Quadrupole moment

XX YY ZZ XY XZ YZ
-684.7778 -681.4430 -529.2274 2.0521 -3.3044 -1.2203

JOB |

Energies

Energy Value Units
SCF Done: -10034.8650777 Eh
Zero-point correction 0.068971 Eh
Thermal correction to Energy 0.122207 Eh
Thermal correction to Enthalpy 0.123151 Eh
Thermal correction to Gibbs Free Energy -0.023021 Eh
Sum of electronic and zero-point Energies -10034.796107 Eh
Sum of electronic and thermal Energies -10034.742871 Eh
Sum of electronic and thermal Enthalpies -10034.741927 Eh
Sum of electronic and thermal Free Energies -10034.888099 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9209 2.8974 0.9400 3.1822

Quadrupole moment

XX YY ZZ XY XZ YZ
-684.7774 -681.4429 -529.2274 2.0522 -3.3045 -1.2202

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