GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH6 18
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473998
Program: Gaussian 16 ES64L-G16RevC.02
Author: Rabbani, S M Gulam
Formula: H6Mo7S24
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -10036.4896121 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6025 -1.2693 -0.4491 1.4751

Quadrupole moment

XX YY ZZ XY XZ YZ
-475.2562 -490.9280 -470.8597 1.0155 -1.5823 6.2458

JOB |

Energies

Energy Value Units
SCF Done: -10036.4896121 Eh
Zero-point correction 0.096549 Eh
Thermal correction to Energy 0.150175 Eh
Thermal correction to Enthalpy 0.151119 Eh
Thermal correction to Gibbs Free Energy 0.006460 Eh
Sum of electronic and zero-point Energies -10036.393064 Eh
Sum of electronic and thermal Energies -10036.339437 Eh
Sum of electronic and thermal Enthalpies -10036.338493 Eh
Sum of electronic and thermal Free Energies -10036.483152 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6024 -1.2693 -0.4490 1.4750

Quadrupole moment

XX YY ZZ XY XZ YZ
-475.2565 -490.9279 -470.8598 1.0152 -1.5823 6.2458

Report data Creative Commons License
This HTML file Creative Commons License