GENERAL INFO

Title: 000269557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13NO6S
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: -1405.91464907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6944 1.1915 2.0062 5.2423

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3005 -131.7226 -132.6276 1.4944 -13.9648 1.4481

JOB |

Energies

Energy Value Units
SCF Done: -1405.91467004 Eh
Zero-point correction 0.246812 Eh
Thermal correction to Energy 0.266487 Eh
Thermal correction to Enthalpy 0.267432 Eh
Thermal correction to Gibbs Free Energy 0.194742 Eh
Sum of electronic and zero-point Energies -1405.667858 Eh
Sum of electronic and thermal Energies -1405.648183 Eh
Sum of electronic and thermal Enthalpies -1405.647238 Eh
Sum of electronic and thermal Free Energies -1405.719928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5874 -1.5359 2.0197 5.2424

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1204 -131.0659 -131.4437 0.2467 13.2940 -2.0042

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