GENERAL INFO

Title: 000002613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 N 6 O 5 S 2
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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2194.98299251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.3721 3.4459 2.9714 13.1823

Quadrupole moment

XX YY ZZ XY XZ YZ
-357.0647 -221.7953 -205.0017 27.5699 -22.7817 -2.1620

JOB |

Energies

Energy Value Units
SCF Done: -2194.98291371 Eh
Zero-point correction 0.338960 Eh
Thermal correction to Energy 0.368404 Eh
Thermal correction to Enthalpy 0.369348 Eh
Thermal correction to Gibbs Free Energy 0.271862 Eh
Sum of electronic and zero-point Energies -2194.643954 Eh
Sum of electronic and thermal Energies -2194.614509 Eh
Sum of electronic and thermal Enthalpies -2194.613565 Eh
Sum of electronic and thermal Free Energies -2194.711052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.8641 -1.4269 -5.2628 13.0572

Quadrupole moment

XX YY ZZ XY XZ YZ
-359.0225 -210.3260 -213.8265 -26.8836 0.6654 -10.3016

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