GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH3 4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414114
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: -10034.8762010 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0067 -0.5721 -0.7989 0.9827

Quadrupole moment

XX YY ZZ XY XZ YZ
-689.3320 -662.8332 -530.8366 -0.0115 -0.0051 -0.0692

JOB |

Energies

Energy Value Units
SCF Done: -10034.8762010 Eh
Zero-point correction 0.069795 Eh
Thermal correction to Energy 0.122708 Eh
Thermal correction to Enthalpy 0.123652 Eh
Thermal correction to Gibbs Free Energy -0.022017 Eh
Sum of electronic and zero-point Energies -10034.806406 Eh
Sum of electronic and thermal Energies -10034.753493 Eh
Sum of electronic and thermal Enthalpies -10034.752549 Eh
Sum of electronic and thermal Free Energies -10034.898218 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0067 -0.5721 -0.7989 0.9827

Quadrupole moment

XX YY ZZ XY XZ YZ
-689.3318 -662.8330 -530.8365 -0.0115 -0.0050 -0.0692

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