GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH2 19
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414127
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: -10034.1378971 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6456 -0.6292 0.1136 0.9086

Quadrupole moment

XX YY ZZ XY XZ YZ
-765.4754 -745.9410 -547.1828 0.4158 -0.2757 2.6428

JOB |

Energies

Energy Value Units
SCF Done: -10034.1378971 Eh
Zero-point correction 0.060311 Eh
Thermal correction to Energy 0.113198 Eh
Thermal correction to Enthalpy 0.114143 Eh
Thermal correction to Gibbs Free Energy -0.032130 Eh
Sum of electronic and zero-point Energies -10034.077587 Eh
Sum of electronic and thermal Energies -10034.024699 Eh
Sum of electronic and thermal Enthalpies -10034.023755 Eh
Sum of electronic and thermal Free Energies -10034.170027 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6455 -0.6292 0.1135 0.9086

Quadrupole moment

XX YY ZZ XY XZ YZ
-765.4754 -745.9411 -547.1828 0.4159 -0.2758 2.6427

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