GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH2 13
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414133
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: -10034.1402538 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0453 1.8175 0.4848 1.8816

Quadrupole moment

XX YY ZZ XY XZ YZ
-757.5537 -739.0857 -549.6895 -0.1968 -0.0015 1.7772

JOB |

Energies

Energy Value Units
SCF Done: -10034.1402538 Eh
Zero-point correction 0.060674 Eh
Thermal correction to Energy 0.113502 Eh
Thermal correction to Enthalpy 0.114446 Eh
Thermal correction to Gibbs Free Energy -0.032607 Eh
Sum of electronic and zero-point Energies -10034.079579 Eh
Sum of electronic and thermal Energies -10034.026752 Eh
Sum of electronic and thermal Enthalpies -10034.025807 Eh
Sum of electronic and thermal Free Energies -10034.172860 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0452 1.8175 0.4848 1.8816

Quadrupole moment

XX YY ZZ XY XZ YZ
-757.5536 -739.0857 -549.6896 -0.1967 -0.0014 1.7771

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