GENERAL INFO

Title: 000286935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185211
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13NO5S
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: -1368.69146474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0189 -3.6339 1.6920 5.0181

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0360 -132.6021 -135.2102 -10.5855 20.3771 -9.6348

JOB |

Energies

Energy Value Units
SCF Done: -1368.69143877 Eh
Zero-point correction 0.243923 Eh
Thermal correction to Energy 0.264536 Eh
Thermal correction to Enthalpy 0.265480 Eh
Thermal correction to Gibbs Free Energy 0.189413 Eh
Sum of electronic and zero-point Energies -1368.447516 Eh
Sum of electronic and thermal Energies -1368.426903 Eh
Sum of electronic and thermal Enthalpies -1368.425959 Eh
Sum of electronic and thermal Free Energies -1368.502026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9498 -2.5233 -3.1802 5.0182

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1656 -124.9286 -138.2854 -23.8039 -0.4664 7.0655

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