GENERAL INFO

Title: 000290752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11NO4S
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: -1178.45881797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1428 -2.2663 4.8298 6.1920

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0254 -111.4674 -102.0418 8.8993 -7.1882 -1.5896

JOB |

Energies

Energy Value Units
SCF Done: -1178.45880911 Eh
Zero-point correction 0.204491 Eh
Thermal correction to Energy 0.221257 Eh
Thermal correction to Enthalpy 0.222201 Eh
Thermal correction to Gibbs Free Energy 0.155618 Eh
Sum of electronic and zero-point Energies -1178.254318 Eh
Sum of electronic and thermal Energies -1178.237552 Eh
Sum of electronic and thermal Enthalpies -1178.236608 Eh
Sum of electronic and thermal Free Energies -1178.303191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2589 -0.4662 5.2443 6.1920

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4955 -110.0622 -102.2874 5.4378 10.1838 -1.8961

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