GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH3 33
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414085
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: -10034.8651298 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5225 0.6529 1.4679 2.2133

Quadrupole moment

XX YY ZZ XY XZ YZ
-666.7105 -685.4741 -532.4517 -5.0437 -1.7407 0.9158

JOB |

Energies

Energy Value Units
SCF Done: -10034.8651291 Eh
Zero-point correction 0.067778 Eh
Thermal correction to Energy 0.120710 Eh
Thermal correction to Enthalpy 0.121654 Eh
Thermal correction to Gibbs Free Energy -0.024288 Eh
Sum of electronic and zero-point Energies -10034.797351 Eh
Sum of electronic and thermal Energies -10034.744419 Eh
Sum of electronic and thermal Enthalpies -10034.743475 Eh
Sum of electronic and thermal Free Energies -10034.889417 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5225 0.6529 1.4679 2.2133

Quadrupole moment

XX YY ZZ XY XZ YZ
-666.7105 -685.4736 -532.4516 -5.0438 -1.7409 0.9158

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