GENERAL INFO

Title: 000245183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148640
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13NO4S
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: -1179.54965030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7294 -0.2285 -1.2610 6.8504

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0722 -101.1503 -111.6916 1.1347 14.2343 0.1100

JOB |

Energies

Energy Value Units
SCF Done: -1179.54968860 Eh
Zero-point correction 0.225326 Eh
Thermal correction to Energy 0.243381 Eh
Thermal correction to Enthalpy 0.244325 Eh
Thermal correction to Gibbs Free Energy 0.173425 Eh
Sum of electronic and zero-point Energies -1179.324362 Eh
Sum of electronic and thermal Energies -1179.306308 Eh
Sum of electronic and thermal Enthalpies -1179.305364 Eh
Sum of electronic and thermal Free Energies -1179.376264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7319 0.3643 1.2169 6.8507

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5475 -101.2431 -111.4393 -2.6941 -14.0238 -1.0030

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