GENERAL INFO

Title: 000022892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 N 3 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: -735.077768757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.1640 0.0695 3.1648

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3248 -69.9314 -79.9428 -0.0031 -0.0051 -0.1444

JOB |

Energies

Energy Value Units
SCF Done: -735.077768797 Eh
Zero-point correction 0.145410 Eh
Thermal correction to Energy 0.156924 Eh
Thermal correction to Enthalpy 0.157868 Eh
Thermal correction to Gibbs Free Energy 0.107298 Eh
Sum of electronic and zero-point Energies -734.932358 Eh
Sum of electronic and thermal Energies -734.920845 Eh
Sum of electronic and thermal Enthalpies -734.919901 Eh
Sum of electronic and thermal Free Energies -734.970471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 3.1639 0.0745 3.1648

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3248 -69.8618 -79.9420 0.0014 0.0024 0.1683

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