GENERAL INFO

Title: 000282593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180712
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: -1329.42854580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0931 0.9912 2.9309 3.2814

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1335 -133.6330 -128.4346 -6.3790 6.4153 -3.7821

JOB |

Energies

Energy Value Units
SCF Done: -1329.42855748 Eh
Zero-point correction 0.215173 Eh
Thermal correction to Energy 0.233697 Eh
Thermal correction to Enthalpy 0.234641 Eh
Thermal correction to Gibbs Free Energy 0.165705 Eh
Sum of electronic and zero-point Energies -1329.213384 Eh
Sum of electronic and thermal Energies -1329.194861 Eh
Sum of electronic and thermal Enthalpies -1329.193916 Eh
Sum of electronic and thermal Free Energies -1329.262853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9606 -0.5491 -3.0894 3.2815

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1834 -129.6578 -131.6893 7.2835 5.7983 3.9651

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