GENERAL INFO

Title: 000082449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52304
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: -735.061667455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1518 5.1839 -0.5271 6.0897

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5998 -70.1697 -81.8065 10.9977 -0.4118 3.8192

JOB |

Energies

Energy Value Units
SCF Done: -735.061673517 Eh
Zero-point correction 0.145613 Eh
Thermal correction to Energy 0.157817 Eh
Thermal correction to Enthalpy 0.158761 Eh
Thermal correction to Gibbs Free Energy 0.106920 Eh
Sum of electronic and zero-point Energies -734.916060 Eh
Sum of electronic and thermal Energies -734.903857 Eh
Sum of electronic and thermal Enthalpies -734.902913 Eh
Sum of electronic and thermal Free Energies -734.954754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2130 5.1693 0.2006 6.0898

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5710 -70.5336 -81.2923 -11.2719 0.0611 -4.3149

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