GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH3 48
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414070
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: -10034.8562065 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0541 0.0658 0.1750 1.0706

Quadrupole moment

XX YY ZZ XY XZ YZ
-686.5024 -664.7410 -530.3972 -6.7635 -0.1000 -0.9974

JOB |

Energies

Energy Value Units
SCF Done: -10034.8562065 Eh
Zero-point correction 0.069084 Eh
Thermal correction to Energy 0.122291 Eh
Thermal correction to Enthalpy 0.123235 Eh
Thermal correction to Gibbs Free Energy -0.022650 Eh
Sum of electronic and zero-point Energies -10034.787123 Eh
Sum of electronic and thermal Energies -10034.733915 Eh
Sum of electronic and thermal Enthalpies -10034.732971 Eh
Sum of electronic and thermal Free Energies -10034.878857 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0541 0.0659 0.1751 1.0706

Quadrupole moment

XX YY ZZ XY XZ YZ
-686.5024 -664.7410 -530.3972 -6.7631 -0.0999 -0.9974

Report data Creative Commons License
This HTML file Creative Commons License