GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/bHn/bH2 1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414029
Program: Gaussian 16 ES64L-G16RevC.02
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: -10034.1475031 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4090 1.7157 -0.2088 2.2300

Quadrupole moment

XX YY ZZ XY XZ YZ
-742.6987 -734.1013 -529.4128 1.4056 0.9600 2.9146

JOB |

Energies

Energy Value Units
SCF Done: -10034.1475031 Eh
Zero-point correction 0.065646 Eh
Thermal correction to Energy 0.114775 Eh
Thermal correction to Enthalpy 0.115719 Eh
Thermal correction to Gibbs Free Energy -0.017701 Eh
Sum of electronic and zero-point Energies -10034.081858 Eh
Sum of electronic and thermal Energies -10034.032728 Eh
Sum of electronic and thermal Enthalpies -10034.031784 Eh
Sum of electronic and thermal Free Energies -10034.165204 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4089 1.7158 -0.2088 2.2299

Quadrupole moment

XX YY ZZ XY XZ YZ
-742.6988 -734.1014 -529.4128 1.4057 0.9600 2.9145

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