GENERAL INFO

Title: 000057418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 N 5 O 1
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: -657.131194582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1968 4.5306 -0.0148 6.8944

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0116 -88.7713 -79.6743 -4.1579 0.0372 -0.0129

JOB |

Energies

Energy Value Units
SCF Done: -657.131226915 Eh
Zero-point correction 0.149723 Eh
Thermal correction to Energy 0.161459 Eh
Thermal correction to Enthalpy 0.162404 Eh
Thermal correction to Gibbs Free Energy 0.110483 Eh
Sum of electronic and zero-point Energies -656.981504 Eh
Sum of electronic and thermal Energies -656.969767 Eh
Sum of electronic and thermal Enthalpies -656.968823 Eh
Sum of electronic and thermal Free Energies -657.020744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9370 -4.8125 0.0056 6.8945

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3636 -90.3870 -79.6739 2.8282 -0.0313 -0.0325

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