GENERAL INFO

Title: 000281198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176037
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11N3O4
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: -1004.06083552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0266 -0.5076 1.6811 2.6815

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8928 -114.3645 -124.1398 -0.7363 2.7403 -9.3325

JOB |

Energies

Energy Value Units
SCF Done: -1004.06082700 Eh
Zero-point correction 0.232555 Eh
Thermal correction to Energy 0.250152 Eh
Thermal correction to Enthalpy 0.251097 Eh
Thermal correction to Gibbs Free Energy 0.185577 Eh
Sum of electronic and zero-point Energies -1003.828272 Eh
Sum of electronic and thermal Energies -1003.810675 Eh
Sum of electronic and thermal Enthalpies -1003.809730 Eh
Sum of electronic and thermal Free Energies -1003.875250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0743 -0.5110 -1.6208 2.6816

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5495 -114.1847 -124.2572 1.1291 2.9434 9.2700

Report data Creative Commons License
This HTML file Creative Commons License