GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH3 41
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414077
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: -10034.8810317 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4937 -1.9740 0.7478 2.1679

Quadrupole moment

XX YY ZZ XY XZ YZ
-688.0615 -675.8442 -529.4393 1.2391 -0.4939 1.0628

JOB |

Energies

Energy Value Units
SCF Done: -10034.8810317 Eh
Zero-point correction 0.070213 Eh
Thermal correction to Energy 0.122834 Eh
Thermal correction to Enthalpy 0.123778 Eh
Thermal correction to Gibbs Free Energy -0.020639 Eh
Sum of electronic and zero-point Energies -10034.810819 Eh
Sum of electronic and thermal Energies -10034.758198 Eh
Sum of electronic and thermal Enthalpies -10034.757253 Eh
Sum of electronic and thermal Free Energies -10034.901671 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4937 -1.9740 0.7478 2.1679

Quadrupole moment

XX YY ZZ XY XZ YZ
-688.0612 -675.8444 -529.4393 1.2390 -0.4936 1.0630

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