GENERAL INFO

Title: 000095905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 N 5 O 4
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: -1035.86382768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0755 -2.8323 2.1627 6.2016

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9368 -123.2533 -121.7707 -26.0234 14.6115 0.9287

JOB |

Energies

Energy Value Units
SCF Done: -1035.86386287 Eh
Zero-point correction 0.206330 Eh
Thermal correction to Energy 0.223872 Eh
Thermal correction to Enthalpy 0.224816 Eh
Thermal correction to Gibbs Free Energy 0.156953 Eh
Sum of electronic and zero-point Energies -1035.657533 Eh
Sum of electronic and thermal Energies -1035.639991 Eh
Sum of electronic and thermal Enthalpies -1035.639046 Eh
Sum of electronic and thermal Free Energies -1035.706909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6676 4.0831 -0.0168 6.2015

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.6785 -117.4047 -121.2453 -24.4032 0.2138 -0.1487

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