GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH3 64
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414054
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: -10034.8716154 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2748 1.2959 2.3890 3.0020

Quadrupole moment

XX YY ZZ XY XZ YZ
-690.1010 -682.6199 -528.5159 1.3986 -0.7315 1.9307

JOB |

Energies

Energy Value Units
SCF Done: -10034.8716154 Eh
Zero-point correction 0.069180 Eh
Thermal correction to Energy 0.122267 Eh
Thermal correction to Enthalpy 0.123211 Eh
Thermal correction to Gibbs Free Energy -0.022572 Eh
Sum of electronic and zero-point Energies -10034.802436 Eh
Sum of electronic and thermal Energies -10034.749348 Eh
Sum of electronic and thermal Enthalpies -10034.748404 Eh
Sum of electronic and thermal Free Energies -10034.894187 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2748 1.2959 2.3890 3.0020

Quadrupole moment

XX YY ZZ XY XZ YZ
-690.1011 -682.6198 -528.5159 1.3988 -0.7314 1.9307

Report data Creative Commons License
This HTML file Creative Commons License