GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH3 43
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414075
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: -10034.8735777 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9994 1.0026 1.1309 1.8119

Quadrupole moment

XX YY ZZ XY XZ YZ
-691.2045 -673.6273 -528.2512 -0.3561 -0.7047 1.3109

JOB |

Energies

Energy Value Units
SCF Done: -10034.8735777 Eh
Zero-point correction 0.070043 Eh
Thermal correction to Energy 0.122740 Eh
Thermal correction to Enthalpy 0.123684 Eh
Thermal correction to Gibbs Free Energy -0.021115 Eh
Sum of electronic and zero-point Energies -10034.803535 Eh
Sum of electronic and thermal Energies -10034.750838 Eh
Sum of electronic and thermal Enthalpies -10034.749894 Eh
Sum of electronic and thermal Free Energies -10034.894693 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9995 1.0026 1.1310 1.8120

Quadrupole moment

XX YY ZZ XY XZ YZ
-691.2046 -673.6268 -528.2511 -0.3559 -0.7048 1.3110

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