GENERAL INFO

Title: /Multiplicity/Mo7S23(SH)1 13
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414197
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 13

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -10033.1812034 Eh

Spin

S^2

S**2 before annihilation = 42.1203

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3009 -2.7646 -0.1164 2.7833

Quadrupole moment

XX YY ZZ XY XZ YZ
-831.6288 -801.2266 -546.2011 -3.1852 -1.1805 0.8713

JOB |

Energies

Energy Value Units
SCF Done: -10033.1812034 Eh
Zero-point correction 0.051996 Eh
Thermal correction to Energy 0.103867 Eh
Thermal correction to Enthalpy 0.104811 Eh
Thermal correction to Gibbs Free Energy -0.042723 Eh
Sum of electronic and zero-point Energies -10033.129207 Eh
Sum of electronic and thermal Energies -10033.077336 Eh
Sum of electronic and thermal Enthalpies -10033.076392 Eh
Sum of electronic and thermal Free Energies -10033.223926 Eh

Spin

S^2

S**2 before annihilation = 42.1203

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3009 -2.7646 -0.1164 2.7833

Quadrupole moment

XX YY ZZ XY XZ YZ
-831.6288 -801.2266 -546.2011 -3.1850 -1.1804 0.8713

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