GENERAL INFO

Title: 000110353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89049
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 N 3 O 5 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: -1655.68439352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3999 0.1819 -1.1504 7.4910

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.6004 -125.6551 -147.0228 1.5642 -10.9280 2.0279

JOB |

Energies

Energy Value Units
SCF Done: -1655.68434287 Eh
Zero-point correction 0.276675 Eh
Thermal correction to Energy 0.302764 Eh
Thermal correction to Enthalpy 0.303708 Eh
Thermal correction to Gibbs Free Energy 0.212438 Eh
Sum of electronic and zero-point Energies -1655.407667 Eh
Sum of electronic and thermal Energies -1655.381579 Eh
Sum of electronic and thermal Enthalpies -1655.380635 Eh
Sum of electronic and thermal Free Energies -1655.471904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4159 -0.6317 0.8402 7.4900

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.6518 -131.4017 -141.7245 4.3008 -10.4757 9.7687

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