GENERAL INFO

Title: 000020974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 N 2 O 5
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: -754.896465204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1951 4.0963 0.0018 5.8633

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4131 -86.6273 -78.1853 9.2470 0.0039 -0.0038

JOB |

Energies

Energy Value Units
SCF Done: -754.896469788 Eh
Zero-point correction 0.132580 Eh
Thermal correction to Energy 0.144852 Eh
Thermal correction to Enthalpy 0.145796 Eh
Thermal correction to Gibbs Free Energy 0.092819 Eh
Sum of electronic and zero-point Energies -754.763890 Eh
Sum of electronic and thermal Energies -754.751618 Eh
Sum of electronic and thermal Enthalpies -754.750674 Eh
Sum of electronic and thermal Free Energies -754.803650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3839 -3.8930 0.0018 5.8630

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9592 -87.5197 -78.1850 9.0938 -0.0037 0.0038

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