GENERAL INFO

Title: 000153330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 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: -731.139210904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0690 -2.8415 0.0003 3.5150

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0082 -105.3968 -85.8716 19.9539 -0.0003 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -731.139208600 Eh
Zero-point correction 0.132879 Eh
Thermal correction to Energy 0.143704 Eh
Thermal correction to Enthalpy 0.144648 Eh
Thermal correction to Gibbs Free Energy 0.096243 Eh
Sum of electronic and zero-point Energies -731.006330 Eh
Sum of electronic and thermal Energies -730.995505 Eh
Sum of electronic and thermal Enthalpies -730.994560 Eh
Sum of electronic and thermal Free Energies -731.042966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0383 2.8637 -0.0003 3.5150

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8097 -106.0824 -85.8715 -19.6032 0.0004 -0.0015

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