GENERAL INFO

Title: 000147328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78106
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: -735.131742977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0904 5.1881 0.6990 5.6369

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0714 -77.2410 -82.0964 -4.4339 -2.9495 -0.2350

JOB |

Energies

Energy Value Units
SCF Done: -735.131742374 Eh
Zero-point correction 0.144738 Eh
Thermal correction to Energy 0.157826 Eh
Thermal correction to Enthalpy 0.158770 Eh
Thermal correction to Gibbs Free Energy 0.104259 Eh
Sum of electronic and zero-point Energies -734.987004 Eh
Sum of electronic and thermal Energies -734.973917 Eh
Sum of electronic and thermal Enthalpies -734.972972 Eh
Sum of electronic and thermal Free Energies -735.027484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0949 5.1591 -0.8776 5.6369

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2508 -77.9258 -82.0044 4.2451 -2.7236 0.2975

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