GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/bHn/bH2 2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414028
Program: Gaussian 16 ES64L-G16RevC.02
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: -10034.1546144 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8076 -0.1407 1.6318 1.8261

Quadrupole moment

XX YY ZZ XY XZ YZ
-747.4389 -741.1318 -526.9853 -2.4746 -5.1964 -1.1592

JOB |

Energies

Energy Value Units
SCF Done: -10034.1546144 Eh
Zero-point correction 0.065841 Eh
Thermal correction to Energy 0.114842 Eh
Thermal correction to Enthalpy 0.115786 Eh
Thermal correction to Gibbs Free Energy -0.016837 Eh
Sum of electronic and zero-point Energies -10034.088773 Eh
Sum of electronic and thermal Energies -10034.039772 Eh
Sum of electronic and thermal Enthalpies -10034.038828 Eh
Sum of electronic and thermal Free Energies -10034.171451 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8076 -0.1406 1.6317 1.8261

Quadrupole moment

XX YY ZZ XY XZ YZ
-747.4388 -741.1318 -526.9853 -2.4745 -5.1964 -1.1592

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