GENERAL INFO

Title: 000198628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 1 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: -1258.08428880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3351 -2.2331 0.9037 2.4322

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0934 -105.6717 -126.8072 -4.3318 4.2625 -2.1751

JOB |

Energies

Energy Value Units
SCF Done: -1258.08425273 Eh
Zero-point correction 0.279684 Eh
Thermal correction to Energy 0.300186 Eh
Thermal correction to Enthalpy 0.301130 Eh
Thermal correction to Gibbs Free Energy 0.228781 Eh
Sum of electronic and zero-point Energies -1257.804568 Eh
Sum of electronic and thermal Energies -1257.784067 Eh
Sum of electronic and thermal Enthalpies -1257.783123 Eh
Sum of electronic and thermal Free Energies -1257.855472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1298 2.3240 0.7047 2.4320

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1313 -106.4879 -126.0642 -2.2557 -6.9664 0.1365

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