GENERAL INFO

Title: 000124272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -656.216766999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2839 -5.8923 0.4101 6.3327

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0671 -81.3753 -76.5839 -14.4803 1.0547 0.5416

JOB |

Energies

Energy Value Units
SCF Done: -656.216774572 Eh
Zero-point correction 0.143035 Eh
Thermal correction to Energy 0.154668 Eh
Thermal correction to Enthalpy 0.155613 Eh
Thermal correction to Gibbs Free Energy 0.105431 Eh
Sum of electronic and zero-point Energies -656.073740 Eh
Sum of electronic and thermal Energies -656.062106 Eh
Sum of electronic and thermal Enthalpies -656.061162 Eh
Sum of electronic and thermal Free Energies -656.111343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4762 -5.8282 -0.0191 6.3324

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7656 -82.7823 -76.5335 13.9428 0.1088 0.0303

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