GENERAL INFO

Title: 000005137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 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: -1673.65375078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8517 -2.0213 1.0360 2.4258

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0191 -163.2786 -163.7783 -5.0504 -13.9034 -12.8483

JOB |

Energies

Energy Value Units
SCF Done: -1673.65369857 Eh
Zero-point correction 0.390630 Eh
Thermal correction to Energy 0.419069 Eh
Thermal correction to Enthalpy 0.420013 Eh
Thermal correction to Gibbs Free Energy 0.323821 Eh
Sum of electronic and zero-point Energies -1673.263068 Eh
Sum of electronic and thermal Energies -1673.234630 Eh
Sum of electronic and thermal Enthalpies -1673.233686 Eh
Sum of electronic and thermal Free Energies -1673.329878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9479 -0.9825 -1.0602 2.4256

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.9908 -157.5002 -163.3689 2.2079 -18.6613 0.5807

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