GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/bHn/bH3 2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414009
Program: Gaussian 16 ES64L-G16RevC.02
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: -10034.9129644 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3692 -0.2715 2.7628 3.0954

Quadrupole moment

XX YY ZZ XY XZ YZ
-678.7371 -676.4053 -509.1858 -0.4541 -0.7371 -0.4967

JOB |

Energies

Energy Value Units
SCF Done: -10034.9129644 Eh
Zero-point correction 0.075313 Eh
Thermal correction to Energy 0.124444 Eh
Thermal correction to Enthalpy 0.125388 Eh
Thermal correction to Gibbs Free Energy -0.007859 Eh
Sum of electronic and zero-point Energies -10034.837652 Eh
Sum of electronic and thermal Energies -10034.788521 Eh
Sum of electronic and thermal Enthalpies -10034.787576 Eh
Sum of electronic and thermal Free Energies -10034.920823 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3692 -0.2714 2.7628 3.0954

Quadrupole moment

XX YY ZZ XY XZ YZ
-678.7370 -676.4054 -509.1858 -0.4541 -0.7371 -0.4967

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