GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/bHn/bH4 4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/413989
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: -10035.5754134 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 -2.4736 0.7978 2.5991

Quadrupole moment

XX YY ZZ XY XZ YZ
-605.9537 -597.0568 -503.7454 0.0028 0.0004 2.5330

JOB |

Energies

Energy Value Units
SCF Done: -10035.5754134 Eh
Zero-point correction 0.084507 Eh
Thermal correction to Energy 0.133422 Eh
Thermal correction to Enthalpy 0.134366 Eh
Thermal correction to Gibbs Free Energy 0.003424 Eh
Sum of electronic and zero-point Energies -10035.490907 Eh
Sum of electronic and thermal Energies -10035.441992 Eh
Sum of electronic and thermal Enthalpies -10035.441047 Eh
Sum of electronic and thermal Free Energies -10035.571989 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0013 -2.4735 0.7978 2.5990

Quadrupole moment

XX YY ZZ XY XZ YZ
-605.9535 -597.0571 -503.7454 0.0028 0.0005 2.5330

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