GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/bHn/bH3 15
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/413996
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: -10034.8959889 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3551 -4.2592 2.3640 4.8841

Quadrupole moment

XX YY ZZ XY XZ YZ
-683.6649 -655.4304 -515.3607 3.5572 -4.6019 -8.1731

JOB |

Energies

Energy Value Units
SCF Done: -10034.8959889 Eh
Zero-point correction 0.074756 Eh
Thermal correction to Energy 0.123894 Eh
Thermal correction to Enthalpy 0.124838 Eh
Thermal correction to Gibbs Free Energy -0.007918 Eh
Sum of electronic and zero-point Energies -10034.821233 Eh
Sum of electronic and thermal Energies -10034.772095 Eh
Sum of electronic and thermal Enthalpies -10034.771150 Eh
Sum of electronic and thermal Free Energies -10034.903907 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3552 -4.2591 2.3640 4.8841

Quadrupole moment

XX YY ZZ XY XZ YZ
-683.6647 -655.4303 -515.3607 3.5572 -4.6018 -8.1731

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