GENERAL INFO

Title: 000277116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174256
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9N5O4
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: -1035.84943465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8719 2.7565 0.9033 3.4523

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.2383 -116.1669 -122.0140 -27.6627 -12.5088 0.2718

JOB |

Energies

Energy Value Units
SCF Done: -1035.84943477 Eh
Zero-point correction 0.206040 Eh
Thermal correction to Energy 0.223584 Eh
Thermal correction to Enthalpy 0.224528 Eh
Thermal correction to Gibbs Free Energy 0.157201 Eh
Sum of electronic and zero-point Energies -1035.643395 Eh
Sum of electronic and thermal Energies -1035.625851 Eh
Sum of electronic and thermal Enthalpies -1035.624906 Eh
Sum of electronic and thermal Free Energies -1035.692234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8644 -2.9043 0.0867 3.4523

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.2662 -116.2619 -121.4063 30.4479 -0.0109 0.1249

Report data Creative Commons License
This HTML file Creative Commons License