GENERAL INFO

Title: 000031848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 N 3 O 6 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: -1670.01434164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8646 4.0983 2.5639 4.9109

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5813 -171.3037 -164.8083 -21.1931 7.0363 -8.7907

JOB |

Energies

Energy Value Units
SCF Done: -1670.01427252 Eh
Zero-point correction 0.323225 Eh
Thermal correction to Energy 0.349631 Eh
Thermal correction to Enthalpy 0.350575 Eh
Thermal correction to Gibbs Free Energy 0.259889 Eh
Sum of electronic and zero-point Energies -1669.691047 Eh
Sum of electronic and thermal Energies -1669.664642 Eh
Sum of electronic and thermal Enthalpies -1669.663697 Eh
Sum of electronic and thermal Free Energies -1669.754383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5632 2.5570 4.1548 4.9109

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3153 -166.7021 -177.2056 -7.3165 19.5102 -6.1335

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