GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH2 1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414145
Program: Gaussian 16 ES64L-G16RevA.03
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: -10034.1449050 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1839 0.0217 1.6092 1.6198

Quadrupole moment

XX YY ZZ XY XZ YZ
-756.1530 -756.2775 -547.6929 0.0194 0.4685 -0.0154

JOB |

Energies

Energy Value Units
SCF Done: -10034.1449050 Eh
Zero-point correction 0.060994 Eh
Thermal correction to Energy 0.113406 Eh
Thermal correction to Enthalpy 0.114351 Eh
Thermal correction to Gibbs Free Energy -0.030182 Eh
Sum of electronic and zero-point Energies -10034.083911 Eh
Sum of electronic and thermal Energies -10034.031499 Eh
Sum of electronic and thermal Enthalpies -10034.030554 Eh
Sum of electronic and thermal Free Energies -10034.175087 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1840 0.0217 1.6092 1.6198

Quadrupole moment

XX YY ZZ XY XZ YZ
-756.1530 -756.2775 -547.6930 0.0194 0.4685 -0.0154

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