GENERAL INFO

Title: 000003679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1910
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 17 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2308.17376065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.6801 11.3410 0.5595 16.2898

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.5529 -252.9875 -243.5438 -13.0321 -12.4978 33.3232

JOB |

Energies

Energy Value Units
SCF Done: -2308.17373885 Eh
Zero-point correction 0.347862 Eh
Thermal correction to Energy 0.379752 Eh
Thermal correction to Enthalpy 0.380696 Eh
Thermal correction to Gibbs Free Energy 0.277004 Eh
Sum of electronic and zero-point Energies -2307.825877 Eh
Sum of electronic and thermal Energies -2307.793987 Eh
Sum of electronic and thermal Enthalpies -2307.793043 Eh
Sum of electronic and thermal Free Energies -2307.896735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1480 -11.0920 4.5343 15.7027

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.5824 -276.2591 -221.3353 -4.6598 16.1548 -20.1668

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