GENERAL INFO

Title: 000227327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9NO4S
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: -1177.15520708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1659 -5.2526 -1.5738 6.3316

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8465 -107.9221 -108.8447 9.7714 1.1081 1.1968

JOB |

Energies

Energy Value Units
SCF Done: -1177.15519687 Eh
Zero-point correction 0.181838 Eh
Thermal correction to Energy 0.197485 Eh
Thermal correction to Enthalpy 0.198430 Eh
Thermal correction to Gibbs Free Energy 0.136267 Eh
Sum of electronic and zero-point Energies -1176.973358 Eh
Sum of electronic and thermal Energies -1176.957711 Eh
Sum of electronic and thermal Enthalpies -1176.956767 Eh
Sum of electronic and thermal Free Energies -1177.018930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4553 -5.7216 -1.1501 6.3315

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5131 -108.9105 -108.8791 6.2268 0.6294 1.5384

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