GENERAL INFO

Title: 000099571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 6 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: -1656.54574602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1160 -5.0625 -2.0020 5.4452

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.2761 -164.6330 -164.3934 3.6418 -5.5745 -0.0531

JOB |

Energies

Energy Value Units
SCF Done: -1656.54573058 Eh
Zero-point correction 0.208026 Eh
Thermal correction to Energy 0.234174 Eh
Thermal correction to Enthalpy 0.235118 Eh
Thermal correction to Gibbs Free Energy 0.148443 Eh
Sum of electronic and zero-point Energies -1656.337704 Eh
Sum of electronic and thermal Energies -1656.311556 Eh
Sum of electronic and thermal Enthalpies -1656.310612 Eh
Sum of electronic and thermal Free Energies -1656.397287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 0.0213 -5.4456 5.4456

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.4218 -164.2734 -164.9855 5.9722 -0.0079 0.0055

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