GENERAL INFO

Title: 000169031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102961
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: -1655.69254218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5983 -2.5667 3.9402 4.7404

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0467 -139.5389 -146.2305 14.3991 -5.2456 0.7060

JOB |

Energies

Energy Value Units
SCF Done: -1655.69248728 Eh
Zero-point correction 0.277985 Eh
Thermal correction to Energy 0.304132 Eh
Thermal correction to Enthalpy 0.305077 Eh
Thermal correction to Gibbs Free Energy 0.217688 Eh
Sum of electronic and zero-point Energies -1655.414502 Eh
Sum of electronic and thermal Energies -1655.388355 Eh
Sum of electronic and thermal Enthalpies -1655.387411 Eh
Sum of electronic and thermal Free Energies -1655.474799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3200 -4.3122 1.9421 4.7402

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1198 -135.8166 -142.4298 18.4178 0.5932 -0.1544

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