GENERAL INFO

Title: 000029574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22327
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: -735.052711970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0279 -5.9155 0.0968 5.9163

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9564 -61.9052 -82.4688 -0.1277 0.1588 4.0831

JOB |

Energies

Energy Value Units
SCF Done: -735.052718516 Eh
Zero-point correction 0.145104 Eh
Thermal correction to Energy 0.157888 Eh
Thermal correction to Enthalpy 0.158832 Eh
Thermal correction to Gibbs Free Energy 0.105441 Eh
Sum of electronic and zero-point Energies -734.907614 Eh
Sum of electronic and thermal Energies -734.894831 Eh
Sum of electronic and thermal Enthalpies -734.893887 Eh
Sum of electronic and thermal Free Energies -734.947278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 5.9149 -0.1363 5.9165

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9577 -62.2410 -82.1190 -0.0008 0.0030 -4.7838

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