GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH3 58
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414060
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: -10034.8753291 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7916 1.2819 2.1259 2.6056

Quadrupole moment

XX YY ZZ XY XZ YZ
-688.6582 -680.7171 -527.4737 1.4234 0.8305 0.9646

JOB |

Energies

Energy Value Units
SCF Done: -10034.8753291 Eh
Zero-point correction 0.069866 Eh
Thermal correction to Energy 0.122699 Eh
Thermal correction to Enthalpy 0.123643 Eh
Thermal correction to Gibbs Free Energy -0.022104 Eh
Sum of electronic and zero-point Energies -10034.805463 Eh
Sum of electronic and thermal Energies -10034.752630 Eh
Sum of electronic and thermal Enthalpies -10034.751686 Eh
Sum of electronic and thermal Free Energies -10034.897433 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7915 1.2818 2.1260 2.6057

Quadrupole moment

XX YY ZZ XY XZ YZ
-688.6581 -680.7174 -527.4737 1.4233 0.8306 0.9646

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