GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/bHn/bH1 1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414032
Program: Gaussian 16 ES64L-G16RevC.02
Author: Rabbani, S M Gulam
Formula: HMo7S24
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: -5 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -10033.2783705 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0163 0.3113 0.8037 0.8621

Quadrupole moment

XX YY ZZ XY XZ YZ
-832.1601 -808.0844 -541.5089 4.0589 -2.7074 0.8442

JOB |

Energies

Energy Value Units
SCF Done: -10033.2783705 Eh
Zero-point correction 0.055530 Eh
Thermal correction to Energy 0.105087 Eh
Thermal correction to Enthalpy 0.106031 Eh
Thermal correction to Gibbs Free Energy -0.029910 Eh
Sum of electronic and zero-point Energies -10033.222840 Eh
Sum of electronic and thermal Energies -10033.173284 Eh
Sum of electronic and thermal Enthalpies -10033.172340 Eh
Sum of electronic and thermal Free Energies -10033.308281 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0162 0.3114 0.8037 0.8621

Quadrupole moment

XX YY ZZ XY XZ YZ
-832.1601 -808.0846 -541.5090 4.0589 -2.7074 0.8442

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