GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/bHn/bH5 6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/413980
Program: Gaussian 16 ES64L-G16RevC.02
Author: Rabbani, S M Gulam
Formula: H5Mo7S24
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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -10036.1172981 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8891 -2.7273 0.2189 2.8769

Quadrupole moment

XX YY ZZ XY XZ YZ
-534.1407 -553.3231 -475.8505 -9.1030 -8.0018 7.7410

JOB |

Energies

Energy Value Units
SCF Done: -10036.1172981 Eh
Zero-point correction 0.094584 Eh
Thermal correction to Energy 0.143536 Eh
Thermal correction to Enthalpy 0.144480 Eh
Thermal correction to Gibbs Free Energy 0.013557 Eh
Sum of electronic and zero-point Energies -10036.022714 Eh
Sum of electronic and thermal Energies -10035.973762 Eh
Sum of electronic and thermal Enthalpies -10035.972818 Eh
Sum of electronic and thermal Free Energies -10036.103741 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8891 -2.7272 0.2189 2.8768

Quadrupole moment

XX YY ZZ XY XZ YZ
-534.1406 -553.3232 -475.8505 -9.1030 -8.0018 7.7410

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