GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/bHn/bH3 4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414007
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: -10034.8966487 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1958 -0.1917 0.8124 0.8574

Quadrupole moment

XX YY ZZ XY XZ YZ
-665.6988 -673.0689 -517.7229 -2.1223 -1.9193 0.1367

JOB |

Energies

Energy Value Units
SCF Done: -10034.8966487 Eh
Zero-point correction 0.074615 Eh
Thermal correction to Energy 0.123811 Eh
Thermal correction to Enthalpy 0.124756 Eh
Thermal correction to Gibbs Free Energy -0.007708 Eh
Sum of electronic and zero-point Energies -10034.822034 Eh
Sum of electronic and thermal Energies -10034.772837 Eh
Sum of electronic and thermal Enthalpies -10034.771893 Eh
Sum of electronic and thermal Free Energies -10034.904357 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1958 -0.1917 0.8124 0.8574

Quadrupole moment

XX YY ZZ XY XZ YZ
-665.6989 -673.0689 -517.7229 -2.1222 -1.9193 0.1367

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