GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/bHn/bH4 2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/413991
Program: Gaussian 16 ES64L-G16RevC.02
Author: Rabbani, S M Gulam
Formula: H4Mo7S24
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: -2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -10035.5710847 Eh

Spin

S^2

S**2 before annihilation = 0.9940

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0026 -1.1960 1.5875 1.9876

Quadrupole moment

XX YY ZZ XY XZ YZ
-612.6265 -612.2988 -491.3027 0.0010 -0.0004 2.7664

JOB |

Energies

Energy Value Units
SCF Done: -10035.5710847 Eh
Zero-point correction 0.085377 Eh
Thermal correction to Energy 0.134246 Eh
Thermal correction to Enthalpy 0.135190 Eh
Thermal correction to Gibbs Free Energy 0.003969 Eh
Sum of electronic and zero-point Energies -10035.485707 Eh
Sum of electronic and thermal Energies -10035.436839 Eh
Sum of electronic and thermal Enthalpies -10035.435895 Eh
Sum of electronic and thermal Free Energies -10035.567116 Eh

Spin

S^2

S**2 before annihilation = 0.9940

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0026 -1.1960 1.5875 1.9876

Quadrupole moment

XX YY ZZ XY XZ YZ
-612.6264 -612.2987 -491.3026 0.0009 -0.0004 2.7663

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