GENERAL INFO

Title: 000072255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 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: -772.763675661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.7298 -2.3523 -0.5247 15.9133

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7164 -75.5839 -91.3236 -2.9326 3.4621 -5.1342

JOB |

Energies

Energy Value Units
SCF Done: -772.763686914 Eh
Zero-point correction 0.204890 Eh
Thermal correction to Energy 0.219928 Eh
Thermal correction to Enthalpy 0.220872 Eh
Thermal correction to Gibbs Free Energy 0.162314 Eh
Sum of electronic and zero-point Energies -772.558797 Eh
Sum of electronic and thermal Energies -772.543759 Eh
Sum of electronic and thermal Enthalpies -772.542815 Eh
Sum of electronic and thermal Free Energies -772.601373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.8770 -1.0175 -0.3633 15.9137

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9591 -77.1456 -92.5773 -10.6590 -4.4158 1.3693

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