GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH2 4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414142
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: -10034.1246309 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7625 -1.1117 -0.3747 3.0013

Quadrupole moment

XX YY ZZ XY XZ YZ
-735.3389 -745.4560 -552.3766 -0.5948 1.4712 -2.5120

JOB |

Energies

Energy Value Units
SCF Done: -10034.1246309 Eh
Zero-point correction 0.060488 Eh
Thermal correction to Energy 0.113433 Eh
Thermal correction to Enthalpy 0.114377 Eh
Thermal correction to Gibbs Free Energy -0.032757 Eh
Sum of electronic and zero-point Energies -10034.064143 Eh
Sum of electronic and thermal Energies -10034.011198 Eh
Sum of electronic and thermal Enthalpies -10034.010254 Eh
Sum of electronic and thermal Free Energies -10034.157388 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7625 -1.1117 -0.3747 3.0013

Quadrupole moment

XX YY ZZ XY XZ YZ
-735.3389 -745.4558 -552.3766 -0.5949 1.4712 -2.5120

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