GENERAL INFO

Title: 000114883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 N 5 O 2
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: -694.294650460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6886 -2.9980 0.9771 4.1438

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5550 -94.2511 -84.4045 -11.0066 -15.5949 -4.0463

JOB |

Energies

Energy Value Units
SCF Done: -694.294653436 Eh
Zero-point correction 0.149215 Eh
Thermal correction to Energy 0.161274 Eh
Thermal correction to Enthalpy 0.162218 Eh
Thermal correction to Gibbs Free Energy 0.110316 Eh
Sum of electronic and zero-point Energies -694.145439 Eh
Sum of electronic and thermal Energies -694.133379 Eh
Sum of electronic and thermal Enthalpies -694.132435 Eh
Sum of electronic and thermal Free Energies -694.184338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5512 -2.8480 -1.5969 4.1436

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0334 -94.1371 -83.1543 16.4895 -13.0035 0.7621

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