GENERAL INFO

Title: 000121672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92364
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: -656.198148237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1445 -4.6767 0.0060 4.6789

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5039 -89.8928 -76.4717 4.9376 0.8149 -0.1386

JOB |

Energies

Energy Value Units
SCF Done: -656.198141094 Eh
Zero-point correction 0.142823 Eh
Thermal correction to Energy 0.154709 Eh
Thermal correction to Enthalpy 0.155654 Eh
Thermal correction to Gibbs Free Energy 0.105039 Eh
Sum of electronic and zero-point Energies -656.055319 Eh
Sum of electronic and thermal Energies -656.043432 Eh
Sum of electronic and thermal Enthalpies -656.042488 Eh
Sum of electronic and thermal Free Energies -656.093103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0044 -4.6790 0.0115 4.6790

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8381 -89.2667 -76.4959 6.5548 0.0140 -0.0305

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