GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH2 17
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414129
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: -10034.1404241 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8870 -0.0019 0.7974 1.1927

Quadrupole moment

XX YY ZZ XY XZ YZ
-753.6559 -748.4701 -551.0220 -3.4898 -0.0214 -0.3091

JOB |

Energies

Energy Value Units
SCF Done: -10034.1404241 Eh
Zero-point correction 0.060214 Eh
Thermal correction to Energy 0.113189 Eh
Thermal correction to Enthalpy 0.114134 Eh
Thermal correction to Gibbs Free Energy -0.032280 Eh
Sum of electronic and zero-point Energies -10034.080210 Eh
Sum of electronic and thermal Energies -10034.027235 Eh
Sum of electronic and thermal Enthalpies -10034.026291 Eh
Sum of electronic and thermal Free Energies -10034.172704 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8870 -0.0019 0.7974 1.1927

Quadrupole moment

XX YY ZZ XY XZ YZ
-753.6557 -748.4698 -551.0220 -3.4898 -0.0213 -0.3090

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