GENERAL INFO

Title: 000172537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 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: -1215.37671629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8389 1.1944 0.7921 8.9543

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9693 -116.7212 -107.4365 4.3361 -12.2985 -1.4401

JOB |

Energies

Energy Value Units
SCF Done: -1215.37672723 Eh
Zero-point correction 0.198858 Eh
Thermal correction to Energy 0.216724 Eh
Thermal correction to Enthalpy 0.217669 Eh
Thermal correction to Gibbs Free Energy 0.150893 Eh
Sum of electronic and zero-point Energies -1215.177869 Eh
Sum of electronic and thermal Energies -1215.160003 Eh
Sum of electronic and thermal Enthalpies -1215.159059 Eh
Sum of electronic and thermal Free Energies -1215.225834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7946 -1.3244 1.0362 8.9539

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8461 -117.2496 -108.5114 0.5987 10.6281 -0.8244

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