GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH1 3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414146
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: -10033.3179511 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6700 0.0002 0.5545 0.8697

Quadrupole moment

XX YY ZZ XY XZ YZ
-821.2036 -820.3751 -571.0717 0.0003 -2.3497 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -10033.3179511 Eh
Zero-point correction 0.051859 Eh
Thermal correction to Energy 0.104275 Eh
Thermal correction to Enthalpy 0.105219 Eh
Thermal correction to Gibbs Free Energy -0.041224 Eh
Sum of electronic and zero-point Energies -10033.266092 Eh
Sum of electronic and thermal Energies -10033.213676 Eh
Sum of electronic and thermal Enthalpies -10033.212732 Eh
Sum of electronic and thermal Free Energies -10033.359175 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6700 0.0002 0.5545 0.8697

Quadrupole moment

XX YY ZZ XY XZ YZ
-821.2033 -820.3750 -571.0716 0.0003 -2.3497 -0.0001

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