GENERAL INFO

Title: 000077513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47981
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 12 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: -846.743407845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9039 2.2355 0.2057 2.4201

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5734 -57.5644 -55.3871 3.2532 0.2817 -0.2135

JOB |

Energies

Energy Value Units
SCF Done: -846.743456132 Eh
Zero-point correction 0.149031 Eh
Thermal correction to Energy 0.160320 Eh
Thermal correction to Enthalpy 0.161264 Eh
Thermal correction to Gibbs Free Energy 0.112303 Eh
Sum of electronic and zero-point Energies -846.594425 Eh
Sum of electronic and thermal Energies -846.583136 Eh
Sum of electronic and thermal Enthalpies -846.582192 Eh
Sum of electronic and thermal Free Energies -846.631154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1777 -2.1139 -0.0083 2.4198

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2573 -56.2450 -55.3668 -3.7041 -0.0087 -0.0093

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