GENERAL INFO

Title: 000076278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 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: -657.332841811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5678 0.8558 -0.2846 6.6294

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3414 -68.7960 -76.4827 -4.2964 1.1538 0.4363

JOB |

Energies

Energy Value Units
SCF Done: -657.332840136 Eh
Zero-point correction 0.163220 Eh
Thermal correction to Energy 0.174992 Eh
Thermal correction to Enthalpy 0.175936 Eh
Thermal correction to Gibbs Free Energy 0.124809 Eh
Sum of electronic and zero-point Energies -657.169620 Eh
Sum of electronic and thermal Energies -657.157848 Eh
Sum of electronic and thermal Enthalpies -657.156904 Eh
Sum of electronic and thermal Free Energies -657.208032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5945 -0.6777 0.0008 6.6292

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6302 -68.5807 -76.4084 3.7558 0.0192 -0.0147

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