GENERAL INFO

Title: 000144801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 Si 1 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -845.508045422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7093 0.8729 0.0016 2.8465

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6628 -53.9419 -50.2128 -2.2028 -0.0052 -0.0050

JOB |

Energies

Energy Value Units
SCF Done: -845.508005854 Eh
Zero-point correction 0.128573 Eh
Thermal correction to Energy 0.137645 Eh
Thermal correction to Enthalpy 0.138590 Eh
Thermal correction to Gibbs Free Energy 0.094319 Eh
Sum of electronic and zero-point Energies -845.379433 Eh
Sum of electronic and thermal Energies -845.370360 Eh
Sum of electronic and thermal Enthalpies -845.369416 Eh
Sum of electronic and thermal Free Energies -845.413687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8460 -0.0026 0.0000 2.8460

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2118 -53.1001 -50.2131 0.0061 0.0000 -0.0008

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