GENERAL INFO

Title: 000002633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 N 7 O 7 S 4
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: -3158.96600088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2850 9.0640 -1.7329 11.7571

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.5027 -233.2293 -237.5840 -11.2982 18.0317 19.1348

JOB |

Energies

Energy Value Units
SCF Done: -3158.96582628 Eh
Zero-point correction 0.372209 Eh
Thermal correction to Energy 0.408200 Eh
Thermal correction to Enthalpy 0.409144 Eh
Thermal correction to Gibbs Free Energy 0.297790 Eh
Sum of electronic and zero-point Energies -3158.593617 Eh
Sum of electronic and thermal Energies -3158.557626 Eh
Sum of electronic and thermal Enthalpies -3158.556682 Eh
Sum of electronic and thermal Free Energies -3158.668036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1756 7.7858 5.1152 11.7590

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.7046 -253.6874 -214.9537 -22.2044 7.4919 3.8223

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