GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH3 34
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414084
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: -10034.8673453 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4910 2.3465 -1.2744 3.6517

Quadrupole moment

XX YY ZZ XY XZ YZ
-674.8089 -675.6723 -530.7785 -4.9656 5.4312 -1.3452

JOB |

Energies

Energy Value Units
SCF Done: -10034.8673453 Eh
Zero-point correction 0.069617 Eh
Thermal correction to Energy 0.122656 Eh
Thermal correction to Enthalpy 0.123600 Eh
Thermal correction to Gibbs Free Energy -0.022605 Eh
Sum of electronic and zero-point Energies -10034.797728 Eh
Sum of electronic and thermal Energies -10034.744690 Eh
Sum of electronic and thermal Enthalpies -10034.743745 Eh
Sum of electronic and thermal Free Energies -10034.889950 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4910 2.3465 -1.2744 3.6517

Quadrupole moment

XX YY ZZ XY XZ YZ
-674.8089 -675.6719 -530.7784 -4.9654 5.4314 -1.3452

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