GENERAL INFO

Title: 000268629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164283
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13NO4S
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: -1255.71716123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1377 -0.4491 1.9955 6.4696

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8813 -120.3920 -122.1043 -6.9406 -12.4939 -7.1262

JOB |

Energies

Energy Value Units
SCF Done: -1255.71711088 Eh
Zero-point correction 0.238155 Eh
Thermal correction to Energy 0.256725 Eh
Thermal correction to Enthalpy 0.257669 Eh
Thermal correction to Gibbs Free Energy 0.189845 Eh
Sum of electronic and zero-point Energies -1255.478956 Eh
Sum of electronic and thermal Energies -1255.460386 Eh
Sum of electronic and thermal Enthalpies -1255.459442 Eh
Sum of electronic and thermal Free Energies -1255.527266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2500 -0.1671 1.6631 6.4697

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1674 -123.1578 -117.2484 -9.3691 -9.6930 -5.5972

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