GENERAL INFO

Title: 000233073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11NO4S
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: -1216.48132579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7159 -0.9888 -0.1294 4.8202

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1566 -116.0015 -114.5652 -9.7167 -3.1735 -0.7336

JOB |

Energies

Energy Value Units
SCF Done: -1216.48137641 Eh
Zero-point correction 0.210339 Eh
Thermal correction to Energy 0.226736 Eh
Thermal correction to Enthalpy 0.227680 Eh
Thermal correction to Gibbs Free Energy 0.165406 Eh
Sum of electronic and zero-point Energies -1216.271037 Eh
Sum of electronic and thermal Energies -1216.254641 Eh
Sum of electronic and thermal Enthalpies -1216.253696 Eh
Sum of electronic and thermal Free Energies -1216.315970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5188 1.6763 0.0705 4.8202

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5609 -113.4160 -114.2712 -10.8139 -0.5004 -0.1292

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