GENERAL INFO

Title: /Multiplicity/Mo7S19(SH)5 3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414181
Program: Gaussian 16 ES64L-G16RevA.03
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 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -10036.1281310 Eh

Spin

S^2

S**2 before annihilation = 2.0560

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0001 -0.8272 0.6720 1.4615

Quadrupole moment

XX YY ZZ XY XZ YZ
-536.9424 -535.2122 -490.5520 4.4660 -2.8241 1.2473

JOB |

Energies

Energy Value Units
SCF Done: -10036.1281310 Eh
Zero-point correction 0.094061 Eh
Thermal correction to Energy 0.142995 Eh
Thermal correction to Enthalpy 0.143939 Eh
Thermal correction to Gibbs Free Energy 0.012164 Eh
Sum of electronic and zero-point Energies -10036.034070 Eh
Sum of electronic and thermal Energies -10035.985136 Eh
Sum of electronic and thermal Enthalpies -10035.984192 Eh
Sum of electronic and thermal Free Energies -10036.115967 Eh

Spin

S^2

S**2 before annihilation = 2.0560

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9999 -0.8272 0.6720 1.4614

Quadrupole moment

XX YY ZZ XY XZ YZ
-536.9424 -535.2120 -490.5520 4.4660 -2.8240 1.2473

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