GENERAL INFO

Title: 000013671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 N 3 O 3
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: -659.918135503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6263 3.2375 0.0032 4.8612

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6117 -68.7104 -74.5862 -9.4695 0.0017 0.0044

JOB |

Energies

Energy Value Units
SCF Done: -659.918131770 Eh
Zero-point correction 0.140287 Eh
Thermal correction to Energy 0.151857 Eh
Thermal correction to Enthalpy 0.152801 Eh
Thermal correction to Gibbs Free Energy 0.101584 Eh
Sum of electronic and zero-point Energies -659.777845 Eh
Sum of electronic and thermal Energies -659.766275 Eh
Sum of electronic and thermal Enthalpies -659.765331 Eh
Sum of electronic and thermal Free Energies -659.816548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7102 3.1410 0.0017 4.8612

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2673 -69.4213 -74.5863 -10.2663 0.0010 0.0008

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