GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH4 18
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414036
Program: Gaussian 16 ES64L-G16RevA.03
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: -10035.4989986 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7942 -2.2467 -0.6821 2.9550

Quadrupole moment

XX YY ZZ XY XZ YZ
-617.9475 -604.2174 -510.5222 11.0645 0.0925 -1.5558

JOB |

Energies

Energy Value Units
SCF Done: -10035.4989986 Eh
Zero-point correction 0.078211 Eh
Thermal correction to Energy 0.131627 Eh
Thermal correction to Enthalpy 0.132571 Eh
Thermal correction to Gibbs Free Energy -0.013927 Eh
Sum of electronic and zero-point Energies -10035.420787 Eh
Sum of electronic and thermal Energies -10035.367372 Eh
Sum of electronic and thermal Enthalpies -10035.366428 Eh
Sum of electronic and thermal Free Energies -10035.512926 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7943 -2.2466 -0.6821 2.9550

Quadrupole moment

XX YY ZZ XY XZ YZ
-617.9477 -604.2174 -510.5221 11.0642 0.0926 -1.5556

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