GENERAL INFO

Title: 000127091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -656.273301397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6282 8.6903 -0.0094 9.8459

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5278 -70.2742 -76.4381 -14.6979 0.0265 0.0365

JOB |

Energies

Energy Value Units
SCF Done: -656.273299114 Eh
Zero-point correction 0.144505 Eh
Thermal correction to Energy 0.155578 Eh
Thermal correction to Enthalpy 0.156522 Eh
Thermal correction to Gibbs Free Energy 0.107623 Eh
Sum of electronic and zero-point Energies -656.128794 Eh
Sum of electronic and thermal Energies -656.117721 Eh
Sum of electronic and thermal Enthalpies -656.116777 Eh
Sum of electronic and thermal Free Energies -656.165677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7539 -8.6221 0.0023 9.8458

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8730 -71.4222 -76.4379 -13.9549 0.0046 -0.0095

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