GENERAL INFO

Title: 000032228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19691
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 N 4 O 5
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: -941.565813933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7475 6.4707 3.3233 10.6273

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6618 -106.7081 -107.1693 10.0440 -9.3236 -2.0718

JOB |

Energies

Energy Value Units
SCF Done: -941.565807352 Eh
Zero-point correction 0.174321 Eh
Thermal correction to Energy 0.190765 Eh
Thermal correction to Enthalpy 0.191709 Eh
Thermal correction to Gibbs Free Energy 0.127264 Eh
Sum of electronic and zero-point Energies -941.391486 Eh
Sum of electronic and thermal Energies -941.375042 Eh
Sum of electronic and thermal Enthalpies -941.374098 Eh
Sum of electronic and thermal Free Energies -941.438543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7867 7.2181 -0.4521 10.6272

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3642 -107.2336 -106.5732 -6.2640 -12.0115 1.3930

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