GENERAL INFO

Title: /Multiplicity/Mo7S23(SH)1 11
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414198
Program: Gaussian 16 ES64L-G16RevA.03
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 11

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -10033.2151005 Eh

Spin

S^2

S**2 before annihilation = 30.1173

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -3.3405 -0.2616 3.3508

Quadrupole moment

XX YY ZZ XY XZ YZ
-820.3006 -814.1321 -544.9174 -0.0001 -0.0000 -1.3191

JOB |

Energies

Energy Value Units
SCF Done: -10033.2151005 Eh
Zero-point correction 0.052514 Eh
Thermal correction to Energy 0.103957 Eh
Thermal correction to Enthalpy 0.104901 Eh
Thermal correction to Gibbs Free Energy -0.038442 Eh
Sum of electronic and zero-point Energies -10033.162587 Eh
Sum of electronic and thermal Energies -10033.111144 Eh
Sum of electronic and thermal Enthalpies -10033.110200 Eh
Sum of electronic and thermal Free Energies -10033.253543 Eh

Spin

S^2

S**2 before annihilation = 30.1173

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -3.3406 -0.2616 3.3508

Quadrupole moment

XX YY ZZ XY XZ YZ
-820.3007 -814.1321 -544.9173 -0.0001 -0.0000 -1.3192

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