GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/bHn/bH2 3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414027
Program: Gaussian 16 ES64L-G16RevC.02
Author: Rabbani, S M Gulam
Formula: H2Mo7S24
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: -4 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -10034.1462318 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 -0.6658 -0.8800 1.1035

Quadrupole moment

XX YY ZZ XY XZ YZ
-742.6958 -733.0313 -530.6091 -0.0047 -0.0004 5.2203

JOB |

Energies

Energy Value Units
SCF Done: -10034.1462318 Eh
Zero-point correction 0.065136 Eh
Thermal correction to Energy 0.113531 Eh
Thermal correction to Enthalpy 0.114476 Eh
Thermal correction to Gibbs Free Energy -0.016948 Eh
Sum of electronic and zero-point Energies -10034.081096 Eh
Sum of electronic and thermal Energies -10034.032700 Eh
Sum of electronic and thermal Enthalpies -10034.031756 Eh
Sum of electronic and thermal Free Energies -10034.163180 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 -0.6658 -0.8800 1.1035

Quadrupole moment

XX YY ZZ XY XZ YZ
-742.6958 -733.0312 -530.6091 -0.0048 -0.0004 5.2203

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