GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/bHn/bH3 1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414010
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: -10034.8962279 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3654 -0.0553 1.0805 1.1419

Quadrupole moment

XX YY ZZ XY XZ YZ
-672.9133 -678.4713 -510.5143 -2.8786 -3.7141 -1.1961

JOB |

Energies

Energy Value Units
SCF Done: -10034.8962279 Eh
Zero-point correction 0.075388 Eh
Thermal correction to Energy 0.124357 Eh
Thermal correction to Enthalpy 0.125302 Eh
Thermal correction to Gibbs Free Energy -0.006534 Eh
Sum of electronic and zero-point Energies -10034.820840 Eh
Sum of electronic and thermal Energies -10034.771871 Eh
Sum of electronic and thermal Enthalpies -10034.770926 Eh
Sum of electronic and thermal Free Energies -10034.902762 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3654 -0.0553 1.0805 1.1419

Quadrupole moment

XX YY ZZ XY XZ YZ
-672.9133 -678.4714 -510.5144 -2.8788 -3.7143 -1.1963

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