GENERAL INFO

Title: 000141529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 N 1 O 3 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: -1321.34803104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2485 1.4407 0.7984 8.4114

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8680 -103.4992 -103.8021 4.1983 -5.6153 2.4198

JOB |

Energies

Energy Value Units
SCF Done: -1321.34792999 Eh
Zero-point correction 0.280326 Eh
Thermal correction to Energy 0.297051 Eh
Thermal correction to Enthalpy 0.297995 Eh
Thermal correction to Gibbs Free Energy 0.235460 Eh
Sum of electronic and zero-point Energies -1321.067604 Eh
Sum of electronic and thermal Energies -1321.050879 Eh
Sum of electronic and thermal Enthalpies -1321.049935 Eh
Sum of electronic and thermal Free Energies -1321.112470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1589 -1.8935 -0.7698 8.4110

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7188 -103.4640 -102.8845 -5.2620 4.6004 1.8898

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