GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH2 15
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414131
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: -10034.1411532 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5095 -1.2071 0.8989 1.5890

Quadrupole moment

XX YY ZZ XY XZ YZ
-755.8978 -736.5963 -550.9764 0.0992 1.8670 0.8082

JOB |

Energies

Energy Value Units
SCF Done: -10034.1411532 Eh
Zero-point correction 0.060742 Eh
Thermal correction to Energy 0.113405 Eh
Thermal correction to Enthalpy 0.114349 Eh
Thermal correction to Gibbs Free Energy -0.031497 Eh
Sum of electronic and zero-point Energies -10034.080411 Eh
Sum of electronic and thermal Energies -10034.027748 Eh
Sum of electronic and thermal Enthalpies -10034.026804 Eh
Sum of electronic and thermal Free Energies -10034.172650 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5096 -1.2071 0.8989 1.5890

Quadrupole moment

XX YY ZZ XY XZ YZ
-755.8977 -736.5961 -550.9763 0.0994 1.8671 0.8082

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