GENERAL INFO

Title: 000095842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60590
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: -656.238041040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1958 3.0032 -0.0009 3.7203

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1288 -85.0362 -73.6207 -7.2465 -0.0027 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -656.238046526 Eh
Zero-point correction 0.144574 Eh
Thermal correction to Energy 0.155724 Eh
Thermal correction to Enthalpy 0.156668 Eh
Thermal correction to Gibbs Free Energy 0.107613 Eh
Sum of electronic and zero-point Energies -656.093473 Eh
Sum of electronic and thermal Energies -656.082322 Eh
Sum of electronic and thermal Enthalpies -656.081378 Eh
Sum of electronic and thermal Free Energies -656.130434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5570 2.7022 -0.0009 3.7202

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3152 -86.7456 -73.6208 -4.8399 -0.0027 0.0013

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