GENERAL INFO

Title: 000197795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 10 N 6 O 12
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: -1958.38880930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0288 0.0741 5.8638 5.8643

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.3753 -255.4913 -230.6003 -0.1640 -0.2653 0.0688

JOB |

Energies

Energy Value Units
SCF Done: -1958.38881149 Eh
Zero-point correction 0.291798 Eh
Thermal correction to Energy 0.323209 Eh
Thermal correction to Enthalpy 0.324153 Eh
Thermal correction to Gibbs Free Energy 0.224371 Eh
Sum of electronic and zero-point Energies -1958.097014 Eh
Sum of electronic and thermal Energies -1958.065603 Eh
Sum of electronic and thermal Enthalpies -1958.064659 Eh
Sum of electronic and thermal Free Energies -1958.164441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0505 -0.0168 -5.8641 5.8643

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.6091 -255.2616 -230.6272 0.0132 0.0478 0.0118

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