GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH1 1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414148
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: -10033.3023731 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3201 -0.5013 1.8145 2.2992

Quadrupole moment

XX YY ZZ XY XZ YZ
-829.6351 -808.9536 -575.1436 0.7770 -3.7022 -2.0540

JOB |

Energies

Energy Value Units
SCF Done: -10033.3023731 Eh
Zero-point correction 0.051140 Eh
Thermal correction to Energy 0.104000 Eh
Thermal correction to Enthalpy 0.104944 Eh
Thermal correction to Gibbs Free Energy -0.042277 Eh
Sum of electronic and zero-point Energies -10033.251233 Eh
Sum of electronic and thermal Energies -10033.198373 Eh
Sum of electronic and thermal Enthalpies -10033.197429 Eh
Sum of electronic and thermal Free Energies -10033.344650 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3201 -0.5013 1.8145 2.2992

Quadrupole moment

XX YY ZZ XY XZ YZ
-829.6350 -808.9539 -575.1437 0.7769 -3.7022 -2.0541

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