GENERAL INFO

Title: 000271573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15NO4S
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: -1180.82560788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7365 4.2136 0.0016 7.1177

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3198 -114.7454 -108.4194 -5.2175 -0.0095 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -1180.82560515 Eh
Zero-point correction 0.247373 Eh
Thermal correction to Energy 0.265625 Eh
Thermal correction to Enthalpy 0.266569 Eh
Thermal correction to Gibbs Free Energy 0.198718 Eh
Sum of electronic and zero-point Energies -1180.578233 Eh
Sum of electronic and thermal Energies -1180.559980 Eh
Sum of electronic and thermal Enthalpies -1180.559036 Eh
Sum of electronic and thermal Free Energies -1180.626887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7518 -4.1926 0.0003 7.1177

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1322 -114.1948 -108.4194 -4.9422 -0.0022 -0.0036

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