GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH3 27
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414091
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: -10034.8745322 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6912 -0.7377 1.2766 2.2437

Quadrupole moment

XX YY ZZ XY XZ YZ
-685.3849 -679.3687 -528.5939 -1.2458 -0.6320 1.7104

JOB |

Energies

Energy Value Units
SCF Done: -10034.8745322 Eh
Zero-point correction 0.068790 Eh
Thermal correction to Energy 0.122155 Eh
Thermal correction to Enthalpy 0.123099 Eh
Thermal correction to Gibbs Free Energy -0.022962 Eh
Sum of electronic and zero-point Energies -10034.805742 Eh
Sum of electronic and thermal Energies -10034.752377 Eh
Sum of electronic and thermal Enthalpies -10034.751433 Eh
Sum of electronic and thermal Free Energies -10034.897495 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6913 -0.7377 1.2766 2.2437

Quadrupole moment

XX YY ZZ XY XZ YZ
-685.3850 -679.3686 -528.5938 -1.2459 -0.6319 1.7105

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