GENERAL INFO

Title: 000041780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27194
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: -735.065827694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2828 3.5394 -0.0710 3.5514

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8039 -67.6777 -81.9640 -1.4687 0.1411 -1.7026

JOB |

Energies

Energy Value Units
SCF Done: -735.065827594 Eh
Zero-point correction 0.145563 Eh
Thermal correction to Energy 0.157890 Eh
Thermal correction to Enthalpy 0.158834 Eh
Thermal correction to Gibbs Free Energy 0.106618 Eh
Sum of electronic and zero-point Energies -734.920265 Eh
Sum of electronic and thermal Energies -734.907938 Eh
Sum of electronic and thermal Enthalpies -734.906993 Eh
Sum of electronic and thermal Free Energies -734.959209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2766 3.5304 -0.2673 3.5513

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7899 -68.1974 -81.7168 -1.5586 -0.3875 -2.5870

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