GENERAL INFO

Title: 000253891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11NO5S
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: -1329.45273486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5877 -1.2500 -3.2838 10.2113

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4177 -116.6562 -127.7228 4.4686 5.3994 -3.1419

JOB |

Energies

Energy Value Units
SCF Done: -1329.45273430 Eh
Zero-point correction 0.216504 Eh
Thermal correction to Energy 0.235625 Eh
Thermal correction to Enthalpy 0.236570 Eh
Thermal correction to Gibbs Free Energy 0.163529 Eh
Sum of electronic and zero-point Energies -1329.236231 Eh
Sum of electronic and thermal Energies -1329.217109 Eh
Sum of electronic and thermal Enthalpies -1329.216165 Eh
Sum of electronic and thermal Free Energies -1329.289205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5698 -0.6659 3.4985 10.2110

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3188 -115.9294 -128.2562 -3.5455 5.7338 1.1393

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