GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/bHn/bH2 12
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414018
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: -10034.1210760 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4301 -3.0503 1.4505 3.4049

Quadrupole moment

XX YY ZZ XY XZ YZ
-747.5610 -721.6668 -529.6747 3.6879 0.2699 -7.1992

JOB |

Energies

Energy Value Units
SCF Done: -10034.1210760 Eh
Zero-point correction 0.065240 Eh
Thermal correction to Energy 0.114617 Eh
Thermal correction to Enthalpy 0.115561 Eh
Thermal correction to Gibbs Free Energy -0.018503 Eh
Sum of electronic and zero-point Energies -10034.055836 Eh
Sum of electronic and thermal Energies -10034.006459 Eh
Sum of electronic and thermal Enthalpies -10034.005515 Eh
Sum of electronic and thermal Free Energies -10034.139579 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4301 -3.0504 1.4505 3.4050

Quadrupole moment

XX YY ZZ XY XZ YZ
-747.5604 -721.6672 -529.6747 3.6880 0.2700 -7.1993

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