GENERAL INFO

Title: /Multiplicity/Mo7S23(SH)1 5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414201
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 5

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -10033.2775036 Eh

Spin

S^2

S**2 before annihilation = 6.0196

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7131 0.4843 0.4476 0.9713

Quadrupole moment

XX YY ZZ XY XZ YZ
-820.0661 -801.0986 -543.3388 -2.1459 -1.5487 3.1800

JOB |

Energies

Energy Value Units
SCF Done: -10033.2775036 Eh
Zero-point correction 0.055084 Eh
Thermal correction to Energy 0.105041 Eh
Thermal correction to Enthalpy 0.105985 Eh
Thermal correction to Gibbs Free Energy -0.033771 Eh
Sum of electronic and zero-point Energies -10033.222420 Eh
Sum of electronic and thermal Energies -10033.172463 Eh
Sum of electronic and thermal Enthalpies -10033.171519 Eh
Sum of electronic and thermal Free Energies -10033.311275 Eh

Spin

S^2

S**2 before annihilation = 6.0196

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7132 0.4843 0.4476 0.9713

Quadrupole moment

XX YY ZZ XY XZ YZ
-820.0661 -801.0986 -543.3388 -2.1460 -1.5488 3.1800

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