GENERAL INFO

Title: 000051874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 N 4 O 8
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: -1514.33222851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0049 0.0005 -0.0008 0.0050

Quadrupole moment

XX YY ZZ XY XZ YZ
-304.6704 -186.3338 -161.9789 -44.2205 0.0013 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1514.33223002 Eh
Zero-point correction 0.329823 Eh
Thermal correction to Energy 0.356204 Eh
Thermal correction to Enthalpy 0.357149 Eh
Thermal correction to Gibbs Free Energy 0.266392 Eh
Sum of electronic and zero-point Energies -1514.002407 Eh
Sum of electronic and thermal Energies -1513.976026 Eh
Sum of electronic and thermal Enthalpies -1513.975081 Eh
Sum of electronic and thermal Free Energies -1514.065838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0049 0.0005 -0.0008 0.0050

Quadrupole moment

XX YY ZZ XY XZ YZ
-304.9110 -186.0935 -161.9789 -43.8970 0.0013 0.0003

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