GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH2 20
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414126
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: -10034.1415975 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2498 0.5870 0.5114 1.4724

Quadrupole moment

XX YY ZZ XY XZ YZ
-757.4589 -749.6871 -547.2226 -0.9950 -0.4933 -0.6190

JOB |

Energies

Energy Value Units
SCF Done: -10034.1415975 Eh
Zero-point correction 0.060424 Eh
Thermal correction to Energy 0.113190 Eh
Thermal correction to Enthalpy 0.114135 Eh
Thermal correction to Gibbs Free Energy -0.031006 Eh
Sum of electronic and zero-point Energies -10034.081173 Eh
Sum of electronic and thermal Energies -10034.028407 Eh
Sum of electronic and thermal Enthalpies -10034.027463 Eh
Sum of electronic and thermal Free Energies -10034.172603 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2497 0.5870 0.5115 1.4724

Quadrupole moment

XX YY ZZ XY XZ YZ
-757.4592 -749.6872 -547.2227 -0.9951 -0.4933 -0.6190

Report data Creative Commons License
This HTML file Creative Commons License