GENERAL INFO

Title: 000146171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 N 6 O 6 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2269.13499723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0250 -6.2054 2.3814 7.3026

Quadrupole moment

XX YY ZZ XY XZ YZ
-292.5547 -180.6640 -209.0765 7.6654 38.5863 -15.5630

JOB |

Energies

Energy Value Units
SCF Done: -2269.13495691 Eh
Zero-point correction 0.328225 Eh
Thermal correction to Energy 0.357655 Eh
Thermal correction to Enthalpy 0.358599 Eh
Thermal correction to Gibbs Free Energy 0.266286 Eh
Sum of electronic and zero-point Energies -2268.806732 Eh
Sum of electronic and thermal Energies -2268.777302 Eh
Sum of electronic and thermal Enthalpies -2268.776358 Eh
Sum of electronic and thermal Free Energies -2268.868671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9911 6.6615 0.0078 7.3022

Quadrupole moment

XX YY ZZ XY XZ YZ
-297.4210 -171.2930 -211.3568 -7.2643 -33.3131 1.3582

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