GENERAL INFO

Title: 000043007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -717.428165061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6455 0.1895 -1.4898 6.8130

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8522 -96.4296 -89.0698 16.0921 -6.9264 -3.7625

JOB |

Energies

Energy Value Units
SCF Done: -717.428162434 Eh
Zero-point correction 0.188976 Eh
Thermal correction to Energy 0.202419 Eh
Thermal correction to Enthalpy 0.203364 Eh
Thermal correction to Gibbs Free Energy 0.147785 Eh
Sum of electronic and zero-point Energies -717.239186 Eh
Sum of electronic and thermal Energies -717.225743 Eh
Sum of electronic and thermal Enthalpies -717.224799 Eh
Sum of electronic and thermal Free Energies -717.280377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6794 0.1186 -1.3367 6.8128

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1313 -97.8738 -89.4327 14.9801 6.7727 2.9661

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