GENERAL INFO

Title: 000097538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63583
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 N 4 O 8 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: -1877.95952806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1392 5.9948 -1.0709 8.6472

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.5591 -182.8862 -171.9985 0.6964 -21.8807 -5.0617

JOB |

Energies

Energy Value Units
SCF Done: -1877.95954679 Eh
Zero-point correction 0.392859 Eh
Thermal correction to Energy 0.424246 Eh
Thermal correction to Enthalpy 0.425190 Eh
Thermal correction to Gibbs Free Energy 0.324939 Eh
Sum of electronic and zero-point Energies -1877.566687 Eh
Sum of electronic and thermal Energies -1877.535301 Eh
Sum of electronic and thermal Enthalpies -1877.534356 Eh
Sum of electronic and thermal Free Energies -1877.634607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8631 -5.2261 -0.6193 8.6485

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.4637 -183.3065 -174.6935 4.6778 24.4726 2.1929

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