GENERAL INFO

Title: 000153557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 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: -1371.29260096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4076 -6.1648 -3.7125 7.9623

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6122 -130.4325 -133.0215 6.7365 -6.5274 -7.8365

JOB |

Energies

Energy Value Units
SCF Done: -1371.29258300 Eh
Zero-point correction 0.292578 Eh
Thermal correction to Energy 0.313371 Eh
Thermal correction to Enthalpy 0.314315 Eh
Thermal correction to Gibbs Free Energy 0.239635 Eh
Sum of electronic and zero-point Energies -1371.000005 Eh
Sum of electronic and thermal Energies -1370.979212 Eh
Sum of electronic and thermal Enthalpies -1370.978268 Eh
Sum of electronic and thermal Free Energies -1371.052948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8325 6.9784 0.1520 7.9630

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7727 -136.2401 -125.8210 -5.2593 9.5892 -4.0134

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