GENERAL INFO

Title: 000268643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164284
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: -1329.71668922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5812 -5.2098 -2.7316 5.9111

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1076 -119.6527 -123.1192 1.2481 6.4849 5.4308

JOB |

Energies

Energy Value Units
SCF Done: -1329.71666893 Eh
Zero-point correction 0.218925 Eh
Thermal correction to Energy 0.237841 Eh
Thermal correction to Enthalpy 0.238785 Eh
Thermal correction to Gibbs Free Energy 0.170418 Eh
Sum of electronic and zero-point Energies -1329.497744 Eh
Sum of electronic and thermal Energies -1329.478828 Eh
Sum of electronic and thermal Enthalpies -1329.477884 Eh
Sum of electronic and thermal Free Energies -1329.546251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5614 -5.8842 0.0419 5.9111

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5406 -114.0684 -127.3676 4.7443 3.9739 1.8190

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