GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/bHn/bH6 14
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/413958
Program: Gaussian 16 ES64L-G16RevC.02
Author: Rabbani, S M Gulam
Formula: H6Mo7S24
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -10036.5761642 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5439 -4.0057 0.6139 4.3366

Quadrupole moment

XX YY ZZ XY XZ YZ
-454.6058 -473.3784 -479.2385 -4.1280 1.4175 3.9095

JOB |

Energies

Energy Value Units
SCF Done: -10036.5761642 Eh
Zero-point correction 0.103644 Eh
Thermal correction to Energy 0.152674 Eh
Thermal correction to Enthalpy 0.153618 Eh
Thermal correction to Gibbs Free Energy 0.023063 Eh
Sum of electronic and zero-point Energies -10036.472520 Eh
Sum of electronic and thermal Energies -10036.423491 Eh
Sum of electronic and thermal Enthalpies -10036.422546 Eh
Sum of electronic and thermal Free Energies -10036.553101 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5440 -4.0056 0.6139 4.3366

Quadrupole moment

XX YY ZZ XY XZ YZ
-454.6060 -473.3785 -479.2385 -4.1284 1.4175 3.9095

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