GENERAL INFO

Title: /Multiplicity/Mo7S23(SH)1 3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414202
Program: Gaussian 16 ES64L-G16RevA.03
Author: Rabbani, S M Gulam
Formula: HMo7S24
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: -5 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -10033.2878944 Eh

Spin

S^2

S**2 before annihilation = 2.0106

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2546 0.1326 0.2323 0.3692

Quadrupole moment

XX YY ZZ XY XZ YZ
-826.6920 -800.1642 -545.2683 -2.5182 -4.2033 2.7123

JOB |

Energies

Energy Value Units
SCF Done: -10033.2878944 Eh
Zero-point correction 0.055197 Eh
Thermal correction to Energy 0.105021 Eh
Thermal correction to Enthalpy 0.105965 Eh
Thermal correction to Gibbs Free Energy -0.030904 Eh
Sum of electronic and zero-point Energies -10033.232697 Eh
Sum of electronic and thermal Energies -10033.182873 Eh
Sum of electronic and thermal Enthalpies -10033.181929 Eh
Sum of electronic and thermal Free Energies -10033.318799 Eh

Spin

S^2

S**2 before annihilation = 2.0106

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2546 0.1326 0.2323 0.3693

Quadrupole moment

XX YY ZZ XY XZ YZ
-826.6920 -800.1642 -545.2683 -2.5182 -4.2033 2.7123

Report data Creative Commons License
This HTML file Creative Commons License