GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH6 6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473986
Program: Gaussian 16 ES64L-G16RevC.02
Author: Rabbani, S M Gulam
Formula: H6Mo7S24
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -10036.4803981 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1763 -1.2495 1.0170 1.6207

Quadrupole moment

XX YY ZZ XY XZ YZ
-476.0405 -480.0221 -473.3200 7.0257 -2.8590 -0.7790

JOB |

Energies

Energy Value Units
SCF Done: -10036.4803981 Eh
Zero-point correction 0.096001 Eh
Thermal correction to Energy 0.149888 Eh
Thermal correction to Enthalpy 0.150832 Eh
Thermal correction to Gibbs Free Energy 0.005243 Eh
Sum of electronic and zero-point Energies -10036.384397 Eh
Sum of electronic and thermal Energies -10036.330510 Eh
Sum of electronic and thermal Enthalpies -10036.329566 Eh
Sum of electronic and thermal Free Energies -10036.475155 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1763 -1.2495 1.0170 1.6207

Quadrupole moment

XX YY ZZ XY XZ YZ
-476.0404 -480.0221 -473.3200 7.0256 -2.8589 -0.7790

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