GENERAL INFO

Title: 000088319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 N 5 O 2
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: -694.310739390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4928 -7.7626 0.0500 7.9050

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3225 -92.7115 -80.9160 21.5717 -0.2054 -0.0108

JOB |

Energies

Energy Value Units
SCF Done: -694.310753191 Eh
Zero-point correction 0.149229 Eh
Thermal correction to Energy 0.159761 Eh
Thermal correction to Enthalpy 0.160705 Eh
Thermal correction to Gibbs Free Energy 0.112390 Eh
Sum of electronic and zero-point Energies -694.161525 Eh
Sum of electronic and thermal Energies -694.150993 Eh
Sum of electronic and thermal Enthalpies -694.150048 Eh
Sum of electronic and thermal Free Energies -694.198363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1505 -7.8205 0.0577 7.9049

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2861 -94.2438 -80.9157 19.1913 -0.2396 -0.0074

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