GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH2 11
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414135
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: -10034.1419287 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0925 0.1181 0.0474 1.0999

Quadrupole moment

XX YY ZZ XY XZ YZ
-754.3061 -738.6286 -552.4273 8.4737 0.6283 -1.1991

JOB |

Energies

Energy Value Units
SCF Done: -10034.1419287 Eh
Zero-point correction 0.059951 Eh
Thermal correction to Energy 0.112987 Eh
Thermal correction to Enthalpy 0.113931 Eh
Thermal correction to Gibbs Free Energy -0.032651 Eh
Sum of electronic and zero-point Energies -10034.081978 Eh
Sum of electronic and thermal Energies -10034.028942 Eh
Sum of electronic and thermal Enthalpies -10034.027998 Eh
Sum of electronic and thermal Free Energies -10034.174580 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0925 0.1180 0.0474 1.0999

Quadrupole moment

XX YY ZZ XY XZ YZ
-754.3060 -738.6287 -552.4273 8.4737 0.6282 -1.1992

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