GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/bHn/bH3 5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414006
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: -10034.9205098 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6446 -0.6376 1.6228 1.8589

Quadrupole moment

XX YY ZZ XY XZ YZ
-670.4660 -671.0076 -516.8819 2.1259 0.3524 0.7631

JOB |

Energies

Energy Value Units
SCF Done: -10034.9205098 Eh
Zero-point correction 0.075086 Eh
Thermal correction to Energy 0.124143 Eh
Thermal correction to Enthalpy 0.125087 Eh
Thermal correction to Gibbs Free Energy -0.008418 Eh
Sum of electronic and zero-point Energies -10034.845424 Eh
Sum of electronic and thermal Energies -10034.796367 Eh
Sum of electronic and thermal Enthalpies -10034.795423 Eh
Sum of electronic and thermal Free Energies -10034.928928 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6446 -0.6375 1.6228 1.8589

Quadrupole moment

XX YY ZZ XY XZ YZ
-670.4660 -671.0076 -516.8819 2.1256 0.3524 0.7631

Report data Creative Commons License
This HTML file Creative Commons License