GENERAL INFO

Title: 000093784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 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: -1330.89255521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1617 -1.8434 5.1973 6.9087

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8931 -106.5771 -118.2931 -9.4043 18.5951 4.2287

JOB |

Energies

Energy Value Units
SCF Done: -1330.89255589 Eh
Zero-point correction 0.251014 Eh
Thermal correction to Energy 0.273452 Eh
Thermal correction to Enthalpy 0.274396 Eh
Thermal correction to Gibbs Free Energy 0.197801 Eh
Sum of electronic and zero-point Energies -1330.641541 Eh
Sum of electronic and thermal Energies -1330.619104 Eh
Sum of electronic and thermal Enthalpies -1330.618160 Eh
Sum of electronic and thermal Free Energies -1330.694755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2893 1.1376 5.2949 6.9086

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6228 -104.3784 -118.2779 -4.4800 -18.0450 -1.2092

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