GENERAL INFO

Title: 000235966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136798
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15NO6S
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: -1521.24918573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0530 -4.0881 -1.8034 4.9173

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1644 -155.9388 -125.9282 27.7579 10.2841 1.3958

JOB |

Energies

Energy Value Units
SCF Done: -1521.24918698 Eh
Zero-point correction 0.281039 Eh
Thermal correction to Energy 0.304433 Eh
Thermal correction to Enthalpy 0.305377 Eh
Thermal correction to Gibbs Free Energy 0.226031 Eh
Sum of electronic and zero-point Energies -1520.968148 Eh
Sum of electronic and thermal Energies -1520.944754 Eh
Sum of electronic and thermal Enthalpies -1520.943810 Eh
Sum of electronic and thermal Free Energies -1521.023156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5750 3.8088 -1.7424 4.9167

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4490 -149.6344 -139.8901 -27.9441 9.0530 14.5089

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