GENERAL INFO

Title: 000200936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -657.726142555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7586 4.9418 -0.0003 5.2454

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1738 -63.5743 -66.5269 5.8147 -0.0061 0.0030

JOB |

Energies

Energy Value Units
SCF Done: -657.726145984 Eh
Zero-point correction 0.111673 Eh
Thermal correction to Energy 0.122259 Eh
Thermal correction to Enthalpy 0.123204 Eh
Thermal correction to Gibbs Free Energy 0.074522 Eh
Sum of electronic and zero-point Energies -657.614473 Eh
Sum of electronic and thermal Energies -657.603887 Eh
Sum of electronic and thermal Enthalpies -657.602942 Eh
Sum of electronic and thermal Free Energies -657.651624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8501 4.9082 -0.0001 5.2453

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0585 -63.9261 -66.5270 -6.2620 0.0007 -0.0009

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