GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/bHn/bH3 9
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414002
Program: Gaussian 16 ES64L-G16RevC.02
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: -10034.8932662 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4067 -4.1282 3.0545 5.1514

Quadrupole moment

XX YY ZZ XY XZ YZ
-687.1186 -658.1297 -511.3539 1.9595 -5.9368 -9.1500

JOB |

Energies

Energy Value Units
SCF Done: -10034.8932662 Eh
Zero-point correction 0.075037 Eh
Thermal correction to Energy 0.124188 Eh
Thermal correction to Enthalpy 0.125132 Eh
Thermal correction to Gibbs Free Energy -0.007755 Eh
Sum of electronic and zero-point Energies -10034.818229 Eh
Sum of electronic and thermal Energies -10034.769078 Eh
Sum of electronic and thermal Enthalpies -10034.768134 Eh
Sum of electronic and thermal Free Energies -10034.901021 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4066 -4.1283 3.0545 5.1515

Quadrupole moment

XX YY ZZ XY XZ YZ
-687.1186 -658.1296 -511.3539 1.9595 -5.9368 -9.1499

Report data Creative Commons License
This HTML file Creative Commons License