GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH3 31
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414087
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: -10034.8689874 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6192 0.7770 1.5934 1.8777

Quadrupole moment

XX YY ZZ XY XZ YZ
-682.2289 -676.7996 -530.9391 -3.3862 -0.9050 1.6616

JOB |

Energies

Energy Value Units
SCF Done: -10034.8689874 Eh
Zero-point correction 0.068761 Eh
Thermal correction to Energy 0.121964 Eh
Thermal correction to Enthalpy 0.122908 Eh
Thermal correction to Gibbs Free Energy -0.023121 Eh
Sum of electronic and zero-point Energies -10034.800227 Eh
Sum of electronic and thermal Energies -10034.747024 Eh
Sum of electronic and thermal Enthalpies -10034.746080 Eh
Sum of electronic and thermal Free Energies -10034.892109 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6192 0.7770 1.5934 1.8777

Quadrupole moment

XX YY ZZ XY XZ YZ
-682.2290 -676.7998 -530.9391 -3.3862 -0.9049 1.6616

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