GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH3 49
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414069
Program: Gaussian 16 ES64L-G16RevA.03
Author: Rabbani, S M Gulam
Formula: H3Mo7S24
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: -3 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -10034.8789694 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4889 -0.9597 0.1577 1.0886

Quadrupole moment

XX YY ZZ XY XZ YZ
-684.5565 -667.2638 -533.0955 -0.7598 -0.4281 2.7436

JOB |

Energies

Energy Value Units
SCF Done: -10034.8789694 Eh
Zero-point correction 0.069678 Eh
Thermal correction to Energy 0.122611 Eh
Thermal correction to Enthalpy 0.123555 Eh
Thermal correction to Gibbs Free Energy -0.021307 Eh
Sum of electronic and zero-point Energies -10034.809292 Eh
Sum of electronic and thermal Energies -10034.756358 Eh
Sum of electronic and thermal Enthalpies -10034.755414 Eh
Sum of electronic and thermal Free Energies -10034.900276 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4888 -0.9597 0.1577 1.0885

Quadrupole moment

XX YY ZZ XY XZ YZ
-684.5566 -667.2634 -533.0955 -0.7595 -0.4286 2.7435

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