GENERAL INFO

Title: 000092548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 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: -1242.80509111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3290 -0.5422 -1.1808 6.4610

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8728 -88.1864 -94.3942 7.0607 5.1043 -0.0706

JOB |

Energies

Energy Value Units
SCF Done: -1242.80503605 Eh
Zero-point correction 0.217320 Eh
Thermal correction to Energy 0.236722 Eh
Thermal correction to Enthalpy 0.237667 Eh
Thermal correction to Gibbs Free Energy 0.163944 Eh
Sum of electronic and zero-point Energies -1242.587716 Eh
Sum of electronic and thermal Energies -1242.568314 Eh
Sum of electronic and thermal Enthalpies -1242.567369 Eh
Sum of electronic and thermal Free Energies -1242.641092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3217 0.1809 1.3183 6.4602

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0151 -87.2289 -94.3801 -4.6503 -4.4279 -1.0358

Report data Creative Commons License
This HTML file Creative Commons License