GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/bHn/bH1 3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414030
Program: Gaussian 16 ES64L-G16RevC.02
Author: Rabbani, S M Gulam
Formula: HMo7S24
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: -5 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -10033.2114902 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1594 -0.8405 2.1616 2.3248

Quadrupole moment

XX YY ZZ XY XZ YZ
-821.5836 -823.1265 -533.8867 0.7377 0.0218 -1.9991

JOB |

Energies

Energy Value Units
SCF Done: -10033.2114902 Eh
Zero-point correction 0.053640 Eh
Thermal correction to Energy 0.104008 Eh
Thermal correction to Enthalpy 0.104952 Eh
Thermal correction to Gibbs Free Energy -0.033985 Eh
Sum of electronic and zero-point Energies -10033.157850 Eh
Sum of electronic and thermal Energies -10033.107482 Eh
Sum of electronic and thermal Enthalpies -10033.106538 Eh
Sum of electronic and thermal Free Energies -10033.245476 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1594 -0.8406 2.1616 2.3248

Quadrupole moment

XX YY ZZ XY XZ YZ
-821.5835 -823.1264 -533.8867 0.7376 0.0218 -1.9991

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