GENERAL INFO

Title: 000118229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 13 N 5 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: -2212.87390961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5572 1.7088 -1.8831 2.6032

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.6884 -195.1535 -197.2631 13.6556 -13.9183 -13.5510

JOB |

Energies

Energy Value Units
SCF Done: -2212.87388544 Eh
Zero-point correction 0.293222 Eh
Thermal correction to Energy 0.322088 Eh
Thermal correction to Enthalpy 0.323032 Eh
Thermal correction to Gibbs Free Energy 0.228244 Eh
Sum of electronic and zero-point Energies -2212.580664 Eh
Sum of electronic and thermal Energies -2212.551797 Eh
Sum of electronic and thermal Enthalpies -2212.550853 Eh
Sum of electronic and thermal Free Energies -2212.645642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4278 2.5619 0.1759 2.6033

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.9551 -179.9626 -209.7904 -16.7124 -0.6975 -0.4347

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