GENERAL INFO

Title: 000127992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66337
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: -1178.51296042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.1526 -0.3673 3.3888 12.6216

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6669 -98.7337 -103.2805 -0.3963 -2.0126 -0.2930

JOB |

Energies

Energy Value Units
SCF Done: -1178.51289868 Eh
Zero-point correction 0.212209 Eh
Thermal correction to Energy 0.231456 Eh
Thermal correction to Enthalpy 0.232400 Eh
Thermal correction to Gibbs Free Energy 0.160956 Eh
Sum of electronic and zero-point Energies -1178.300690 Eh
Sum of electronic and thermal Energies -1178.281443 Eh
Sum of electronic and thermal Enthalpies -1178.280498 Eh
Sum of electronic and thermal Free Energies -1178.351942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.1645 3.2011 1.0381 12.6214

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4314 -102.6365 -99.1961 0.2011 -1.0733 -1.2328

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