GENERAL INFO

Title: 000159185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96598
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 1 O 5 S 1
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: -1178.45321848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6322 2.5789 0.1578 3.0561

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8486 -101.4295 -102.2903 0.9626 -9.3177 -4.6049

JOB |

Energies

Energy Value Units
SCF Done: -1178.45319892 Eh
Zero-point correction 0.214574 Eh
Thermal correction to Energy 0.232879 Eh
Thermal correction to Enthalpy 0.233823 Eh
Thermal correction to Gibbs Free Energy 0.165697 Eh
Sum of electronic and zero-point Energies -1178.238625 Eh
Sum of electronic and thermal Energies -1178.220320 Eh
Sum of electronic and thermal Enthalpies -1178.219376 Eh
Sum of electronic and thermal Free Energies -1178.287502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0664 2.1976 -0.4895 3.0560

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0006 -100.1711 -104.1126 0.7904 -8.9794 2.8910

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