GENERAL INFO

Title: /Multiplicity/Mo7S23(SH)1 1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414203
Program: Gaussian 16 ES64L-G16RevA.03
Author: Rabbani, S M Gulam
Formula: HMo7S24
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: -5 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -10033.2806084 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0025 0.3003 0.3577 0.4671

Quadrupole moment

XX YY ZZ XY XZ YZ
-814.4418 -798.6959 -544.2224 -0.0056 0.0018 2.4265

JOB |

Energies

Energy Value Units
SCF Done: -10033.2806084 Eh
Zero-point correction 0.055707 Eh
Thermal correction to Energy 0.105218 Eh
Thermal correction to Enthalpy 0.106162 Eh
Thermal correction to Gibbs Free Energy -0.028965 Eh
Sum of electronic and zero-point Energies -10033.224902 Eh
Sum of electronic and thermal Energies -10033.175391 Eh
Sum of electronic and thermal Enthalpies -10033.174447 Eh
Sum of electronic and thermal Free Energies -10033.309573 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0024 0.3004 0.3577 0.4671

Quadrupole moment

XX YY ZZ XY XZ YZ
-814.4417 -798.6961 -544.2223 -0.0055 0.0017 2.4266

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