GENERAL INFO

Title: 000050946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 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: -1255.79066598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8987 2.8708 -3.2525 5.8327

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1377 -116.8127 -117.5487 -12.2316 15.3000 -4.2070

JOB |

Energies

Energy Value Units
SCF Done: -1255.79063897 Eh
Zero-point correction 0.249634 Eh
Thermal correction to Energy 0.269755 Eh
Thermal correction to Enthalpy 0.270699 Eh
Thermal correction to Gibbs Free Energy 0.200179 Eh
Sum of electronic and zero-point Energies -1255.541005 Eh
Sum of electronic and thermal Energies -1255.520884 Eh
Sum of electronic and thermal Enthalpies -1255.519940 Eh
Sum of electronic and thermal Free Energies -1255.590460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7021 2.8495 3.4917 5.8324

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2022 -116.4754 -119.7985 12.3980 13.2540 3.4108

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