GENERAL INFO

Title: 000021536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 N 4 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: -716.296223282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9705 1.1936 0.0032 4.1460

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.8656 -91.8639 -90.2618 10.1633 0.0144 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -716.296224230 Eh
Zero-point correction 0.166354 Eh
Thermal correction to Energy 0.178345 Eh
Thermal correction to Enthalpy 0.179289 Eh
Thermal correction to Gibbs Free Energy 0.127043 Eh
Sum of electronic and zero-point Energies -716.129870 Eh
Sum of electronic and thermal Energies -716.117880 Eh
Sum of electronic and thermal Enthalpies -716.116935 Eh
Sum of electronic and thermal Free Energies -716.169182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9682 1.2010 0.0032 4.1460

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.0693 -91.8166 -90.2618 10.1063 0.0141 -0.0017

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