GENERAL INFO

Title: 000043006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29536
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: -717.427219209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4005 1.9156 -2.1730 9.8367

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6222 -90.4628 -89.5968 2.9192 -5.0692 -2.6814

JOB |

Energies

Energy Value Units
SCF Done: -717.427204363 Eh
Zero-point correction 0.188833 Eh
Thermal correction to Energy 0.202316 Eh
Thermal correction to Enthalpy 0.203261 Eh
Thermal correction to Gibbs Free Energy 0.147373 Eh
Sum of electronic and zero-point Energies -717.238372 Eh
Sum of electronic and thermal Energies -717.224888 Eh
Sum of electronic and thermal Enthalpies -717.223944 Eh
Sum of electronic and thermal Free Energies -717.279831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4733 -1.7364 -1.9999 9.8366

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9985 -90.7930 -89.7444 2.3035 5.0468 2.4268

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