GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/bHn/bH4 6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/413987
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: -10035.5596454 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5980 2.0164 2.4244 3.5352

Quadrupole moment

XX YY ZZ XY XZ YZ
-604.0498 -614.6785 -495.5770 7.4686 -1.8779 -1.8986

JOB |

Energies

Energy Value Units
SCF Done: -10035.5596454 Eh
Zero-point correction 0.084114 Eh
Thermal correction to Energy 0.133378 Eh
Thermal correction to Enthalpy 0.134322 Eh
Thermal correction to Gibbs Free Energy 0.001515 Eh
Sum of electronic and zero-point Energies -10035.475532 Eh
Sum of electronic and thermal Energies -10035.426267 Eh
Sum of electronic and thermal Enthalpies -10035.425323 Eh
Sum of electronic and thermal Free Energies -10035.558130 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5979 2.0164 2.4244 3.5351

Quadrupole moment

XX YY ZZ XY XZ YZ
-604.0497 -614.6786 -495.5770 7.4686 -1.8779 -1.8986

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