GENERAL INFO

Title: 000135888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 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: -1076.47666035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8428 2.7628 -2.2648 4.0198

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6261 -148.9076 -130.1561 -24.0789 -17.9503 -6.7431

JOB |

Energies

Energy Value Units
SCF Done: -1076.47657211 Eh
Zero-point correction 0.259719 Eh
Thermal correction to Energy 0.277928 Eh
Thermal correction to Enthalpy 0.278872 Eh
Thermal correction to Gibbs Free Energy 0.212059 Eh
Sum of electronic and zero-point Energies -1076.216853 Eh
Sum of electronic and thermal Energies -1076.198644 Eh
Sum of electronic and thermal Enthalpies -1076.197700 Eh
Sum of electronic and thermal Free Energies -1076.264513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9497 1.9433 2.9294 4.0198

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2069 -151.5480 -129.0033 28.3814 -7.3203 0.9570

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