GENERAL INFO

Title: 000148564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80139
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: -694.227045511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0634 -4.0728 -2.1449 11.0662

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1294 -79.5797 -85.8815 -3.5068 3.5520 -0.3970

JOB |

Energies

Energy Value Units
SCF Done: -694.227044211 Eh
Zero-point correction 0.147085 Eh
Thermal correction to Energy 0.159466 Eh
Thermal correction to Enthalpy 0.160410 Eh
Thermal correction to Gibbs Free Energy 0.107167 Eh
Sum of electronic and zero-point Energies -694.079959 Eh
Sum of electronic and thermal Energies -694.067578 Eh
Sum of electronic and thermal Enthalpies -694.066634 Eh
Sum of electronic and thermal Free Energies -694.119878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0144 4.2044 -2.1203 11.0662

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9561 -80.0224 -85.8454 -4.4090 -3.3477 0.5100

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