GENERAL INFO

Title: 000171264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108056
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 2 O 4 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: -1234.93219364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5102 0.0525 1.1108 1.2235

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0301 -101.4703 -119.0139 -25.6460 -5.5179 2.8559

JOB |

Energies

Energy Value Units
SCF Done: -1234.93213125 Eh
Zero-point correction 0.242144 Eh
Thermal correction to Energy 0.261529 Eh
Thermal correction to Enthalpy 0.262473 Eh
Thermal correction to Gibbs Free Energy 0.191913 Eh
Sum of electronic and zero-point Energies -1234.689987 Eh
Sum of electronic and thermal Energies -1234.670603 Eh
Sum of electronic and thermal Enthalpies -1234.669659 Eh
Sum of electronic and thermal Free Energies -1234.740219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4452 -0.5970 -0.9708 1.2236

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6784 -105.5709 -116.4164 25.0480 -8.2230 -6.7118

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