GENERAL INFO

Title: 000094088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 18 N 2 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: -1299.30976907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0940 -2.0669 -0.9365 3.0877

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7365 -84.1392 -107.5761 16.5553 -9.2808 -2.6296

JOB |

Energies

Energy Value Units
SCF Done: -1299.30971217 Eh
Zero-point correction 0.256002 Eh
Thermal correction to Energy 0.277190 Eh
Thermal correction to Enthalpy 0.278134 Eh
Thermal correction to Gibbs Free Energy 0.200192 Eh
Sum of electronic and zero-point Energies -1299.053710 Eh
Sum of electronic and thermal Energies -1299.032522 Eh
Sum of electronic and thermal Enthalpies -1299.031578 Eh
Sum of electronic and thermal Free Energies -1299.109521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2895 1.8162 -0.9974 3.0879

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6432 -87.2645 -107.9103 16.2912 9.3113 1.2703

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