GENERAL INFO

Title: 000029049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 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: -733.797854338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3713 7.0460 0.0047 7.0557

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3511 -79.8395 -77.8778 -5.1472 -0.0106 -0.0065

JOB |

Energies

Energy Value Units
SCF Done: -733.797877307 Eh
Zero-point correction 0.120786 Eh
Thermal correction to Energy 0.131514 Eh
Thermal correction to Enthalpy 0.132459 Eh
Thermal correction to Gibbs Free Energy 0.084483 Eh
Sum of electronic and zero-point Energies -733.677092 Eh
Sum of electronic and thermal Energies -733.666363 Eh
Sum of electronic and thermal Enthalpies -733.665419 Eh
Sum of electronic and thermal Free Energies -733.713394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6911 7.0220 0.0033 7.0559

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8905 -80.2084 -77.8782 -5.5998 -0.0106 -0.0074

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