GENERAL INFO

Title: 000012032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 N 2 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: -679.889176244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6800 3.3558 0.0796 6.5977

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3549 -59.6192 -75.4891 3.7606 -0.0410 -0.0657

JOB |

Energies

Energy Value Units
SCF Done: -679.889175296 Eh
Zero-point correction 0.131090 Eh
Thermal correction to Energy 0.141995 Eh
Thermal correction to Enthalpy 0.142939 Eh
Thermal correction to Gibbs Free Energy 0.093977 Eh
Sum of electronic and zero-point Energies -679.758085 Eh
Sum of electronic and thermal Energies -679.747180 Eh
Sum of electronic and thermal Enthalpies -679.746236 Eh
Sum of electronic and thermal Free Energies -679.795198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6736 3.3676 0.0091 6.5977

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7698 -59.4643 -75.4946 3.8121 -0.0377 -0.0064

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