GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH2 10
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414136
Program: Gaussian 16 ES64L-G16RevA.03
Author: Rabbani, S M Gulam
Formula: H2Mo7S24
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: -4 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -10034.1156258 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0540 -0.8157 0.4008 1.3917

Quadrupole moment

XX YY ZZ XY XZ YZ
-756.1260 -738.5428 -549.7855 -2.3551 -0.6582 2.1620

JOB |

Energies

Energy Value Units
SCF Done: -10034.1156258 Eh
Zero-point correction 0.059622 Eh
Thermal correction to Energy 0.112946 Eh
Thermal correction to Enthalpy 0.113890 Eh
Thermal correction to Gibbs Free Energy -0.033799 Eh
Sum of electronic and zero-point Energies -10034.056004 Eh
Sum of electronic and thermal Energies -10034.002680 Eh
Sum of electronic and thermal Enthalpies -10034.001736 Eh
Sum of electronic and thermal Free Energies -10034.149425 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0539 -0.8157 0.4008 1.3917

Quadrupole moment

XX YY ZZ XY XZ YZ
-756.1258 -738.5428 -549.7854 -2.3550 -0.6582 2.1621

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