GENERAL INFO

Title: mosh3_H2eta1_vacuum
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: H5MoS3
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1265.51951634 Eh

Energy Value Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 -2.0953 1.8829 2.8170

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1471 -48.0455 -50.1723 -0.0032 0.0026 0.5333

JOB |

Energies

Energy Value Units
SCF Done: -1265.51951634 Eh
Zero-point correction 0.040364 Eh
Thermal correction to Energy 0.049026 Eh
Thermal correction to Enthalpy 0.049970 Eh
Thermal correction to Gibbs Free Energy 0.005760 Eh
Sum of electronic and zero-point Energies -1265.479152 Eh
Sum of electronic and thermal Energies -1265.470491 Eh
Sum of electronic and thermal Enthalpies -1265.469546 Eh
Sum of electronic and thermal Free Energies -1265.513756 Eh

Energy Value Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 -2.0953 1.8829 2.8170

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1471 -48.0455 -50.1723 -0.0032 0.0026 0.5333

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