GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH3 60
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414058
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: -10034.8602880 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4766 -2.0045 1.3279 2.8216

Quadrupole moment

XX YY ZZ XY XZ YZ
-690.0683 -686.0322 -525.9459 -7.3544 0.5060 1.1685

JOB |

Energies

Energy Value Units
SCF Done: -10034.8602880 Eh
Zero-point correction 0.068744 Eh
Thermal correction to Energy 0.122136 Eh
Thermal correction to Enthalpy 0.123080 Eh
Thermal correction to Gibbs Free Energy -0.024781 Eh
Sum of electronic and zero-point Energies -10034.791544 Eh
Sum of electronic and thermal Energies -10034.738152 Eh
Sum of electronic and thermal Enthalpies -10034.737208 Eh
Sum of electronic and thermal Free Energies -10034.885069 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4766 -2.0045 1.3279 2.8216

Quadrupole moment

XX YY ZZ XY XZ YZ
-690.0681 -686.0321 -525.9459 -7.3545 0.5061 1.1685

Report data Creative Commons License
This HTML file Creative Commons License