GENERAL INFO

Title: 000150811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 10 N 4 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: -1735.02185156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0004 -3.6681 3.6681

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.5177 -176.0887 -193.7969 -7.2284 0.0040 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -1735.02167436 Eh
Zero-point correction 0.262415 Eh
Thermal correction to Energy 0.291597 Eh
Thermal correction to Enthalpy 0.292541 Eh
Thermal correction to Gibbs Free Energy 0.197700 Eh
Sum of electronic and zero-point Energies -1734.759260 Eh
Sum of electronic and thermal Energies -1734.730077 Eh
Sum of electronic and thermal Enthalpies -1734.729133 Eh
Sum of electronic and thermal Free Energies -1734.823974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.0003 -3.6684 3.6684

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.1499 -179.4611 -193.6172 -15.3194 -0.0039 -0.0016

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