GENERAL INFO

Title: 000209816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122708
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 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: -1388.34568932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4868 5.4677 0.9442 6.0804

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1432 -136.5505 -149.9731 3.7102 -3.3645 -2.2118

JOB |

Energies

Energy Value Units
SCF Done: -1388.34567359 Eh
Zero-point correction 0.288984 Eh
Thermal correction to Energy 0.309860 Eh
Thermal correction to Enthalpy 0.310804 Eh
Thermal correction to Gibbs Free Energy 0.237484 Eh
Sum of electronic and zero-point Energies -1388.056689 Eh
Sum of electronic and thermal Energies -1388.035814 Eh
Sum of electronic and thermal Enthalpies -1388.034870 Eh
Sum of electronic and thermal Free Energies -1388.108189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5505 5.5125 0.2872 6.0807

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1365 -138.8367 -148.9354 -5.3819 -0.5113 4.8472

Report data Creative Commons License
This HTML file Creative Commons License