GENERAL INFO

Title: 000080772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 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: -1329.75997078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1364 6.4793 -0.3060 8.9291

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3034 -118.8541 -116.3414 -14.5908 0.1250 -7.0027

JOB |

Energies

Energy Value Units
SCF Done: -1329.75991463 Eh
Zero-point correction 0.230168 Eh
Thermal correction to Energy 0.250836 Eh
Thermal correction to Enthalpy 0.251780 Eh
Thermal correction to Gibbs Free Energy 0.178560 Eh
Sum of electronic and zero-point Energies -1329.529746 Eh
Sum of electronic and thermal Energies -1329.509079 Eh
Sum of electronic and thermal Enthalpies -1329.508135 Eh
Sum of electronic and thermal Free Energies -1329.581354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8385 3.9654 1.6022 8.9294

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2166 -105.0584 -121.3993 -11.6520 -8.5123 -4.3014

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