GENERAL INFO

Title: 000073302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 N 2 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: -1426.59560654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4602 4.2360 3.1670 5.3090

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1142 -141.5934 -137.9777 -24.3977 22.5878 13.0609

JOB |

Energies

Energy Value Units
SCF Done: -1426.59557928 Eh
Zero-point correction 0.308174 Eh
Thermal correction to Energy 0.330994 Eh
Thermal correction to Enthalpy 0.331938 Eh
Thermal correction to Gibbs Free Energy 0.253962 Eh
Sum of electronic and zero-point Energies -1426.287405 Eh
Sum of electronic and thermal Energies -1426.264585 Eh
Sum of electronic and thermal Enthalpies -1426.263641 Eh
Sum of electronic and thermal Free Energies -1426.341617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0276 -3.9034 3.5995 5.3098

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0543 -138.9448 -137.0530 -26.7821 -21.0296 -11.0156

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