GENERAL INFO

Title: 000173909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 N 1 O 6 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: -1332.30024972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2688 -3.8354 1.7119 4.3875

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5335 -109.6705 -123.8125 16.5910 -1.7413 1.9335

JOB |

Energies

Energy Value Units
SCF Done: -1332.30030915 Eh
Zero-point correction 0.278504 Eh
Thermal correction to Energy 0.298964 Eh
Thermal correction to Enthalpy 0.299908 Eh
Thermal correction to Gibbs Free Energy 0.229193 Eh
Sum of electronic and zero-point Energies -1332.021805 Eh
Sum of electronic and thermal Energies -1332.001345 Eh
Sum of electronic and thermal Enthalpies -1332.000401 Eh
Sum of electronic and thermal Free Energies -1332.071116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3659 3.6268 2.0586 4.3883

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4468 -109.8386 -124.9204 15.9190 3.2901 -1.8193

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