GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH3 38
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414080
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: -10034.8604126 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1697 3.3155 -0.4137 3.5401

Quadrupole moment

XX YY ZZ XY XZ YZ
-685.0829 -670.8884 -530.8097 5.6684 -2.2370 1.0399

JOB |

Energies

Energy Value Units
SCF Done: -10034.8604125 Eh
Zero-point correction 0.070003 Eh
Thermal correction to Energy 0.122949 Eh
Thermal correction to Enthalpy 0.123893 Eh
Thermal correction to Gibbs Free Energy -0.022088 Eh
Sum of electronic and zero-point Energies -10034.790409 Eh
Sum of electronic and thermal Energies -10034.737463 Eh
Sum of electronic and thermal Enthalpies -10034.736519 Eh
Sum of electronic and thermal Free Energies -10034.882500 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1698 3.3155 -0.4137 3.5401

Quadrupole moment

XX YY ZZ XY XZ YZ
-685.0830 -670.8887 -530.8097 5.6685 -2.2368 1.0400

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