GENERAL INFO

Title: 000236358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10N4O4
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: -1019.90419279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5491 -7.2081 0.0851 7.2295

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.5012 -106.3801 -122.9807 5.8253 -0.5314 -0.0987

JOB |

Energies

Energy Value Units
SCF Done: -1019.90419398 Eh
Zero-point correction 0.218995 Eh
Thermal correction to Energy 0.236937 Eh
Thermal correction to Enthalpy 0.237881 Eh
Thermal correction to Gibbs Free Energy 0.170547 Eh
Sum of electronic and zero-point Energies -1019.685199 Eh
Sum of electronic and thermal Energies -1019.667257 Eh
Sum of electronic and thermal Enthalpies -1019.666313 Eh
Sum of electronic and thermal Free Energies -1019.733647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5038 7.2119 -0.0075 7.2295

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.5246 -106.0546 -122.9786 5.4491 -0.0207 -0.0040

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