GENERAL INFO

Title: 000153006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98453
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: -656.196360131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9569 2.9612 -0.1898 3.1177

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2690 -90.2499 -76.5173 -12.1839 0.8879 1.0209

JOB |

Energies

Energy Value Units
SCF Done: -656.196328730 Eh
Zero-point correction 0.142905 Eh
Thermal correction to Energy 0.153773 Eh
Thermal correction to Enthalpy 0.154717 Eh
Thermal correction to Gibbs Free Energy 0.106706 Eh
Sum of electronic and zero-point Energies -656.053424 Eh
Sum of electronic and thermal Energies -656.042555 Eh
Sum of electronic and thermal Enthalpies -656.041611 Eh
Sum of electronic and thermal Free Energies -656.089622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6663 -3.0457 -0.0005 3.1177

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3010 -92.4305 -76.4431 8.6326 -0.0105 -0.0143

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