GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/bHn/bH2 18
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414012
Program: Gaussian 16 ES64L-G16RevA.03
Author: Rabbani, S M Gulam
Formula: H2Mo7S24
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: -4 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -10034.1188904 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5004 -3.1503 1.9208 3.7235

Quadrupole moment

XX YY ZZ XY XZ YZ
-748.7106 -726.6313 -526.0741 4.6578 -0.2316 -6.3107

JOB |

Energies

Energy Value Units
SCF Done: -10034.1188904 Eh
Zero-point correction 0.065264 Eh
Thermal correction to Energy 0.114637 Eh
Thermal correction to Enthalpy 0.115581 Eh
Thermal correction to Gibbs Free Energy -0.018536 Eh
Sum of electronic and zero-point Energies -10034.053626 Eh
Sum of electronic and thermal Energies -10034.004254 Eh
Sum of electronic and thermal Enthalpies -10034.003309 Eh
Sum of electronic and thermal Free Energies -10034.137426 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5005 -3.1503 1.9208 3.7235

Quadrupole moment

XX YY ZZ XY XZ YZ
-748.7106 -726.6313 -526.0741 4.6578 -0.2316 -6.3107

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