GENERAL INFO

Title: 000146643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 N 3 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: -663.330559578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3104 -1.2748 1.6146 2.0805

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8422 -95.2705 -73.3817 -1.9555 -4.7107 -1.4880

JOB |

Energies

Energy Value Units
SCF Done: -663.330540099 Eh
Zero-point correction 0.192360 Eh
Thermal correction to Energy 0.206003 Eh
Thermal correction to Enthalpy 0.206947 Eh
Thermal correction to Gibbs Free Energy 0.150255 Eh
Sum of electronic and zero-point Energies -663.138180 Eh
Sum of electronic and thermal Energies -663.124537 Eh
Sum of electronic and thermal Enthalpies -663.123593 Eh
Sum of electronic and thermal Free Energies -663.180285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5640 -1.1063 1.6695 2.0807

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0295 -94.1696 -73.6095 -5.6175 -4.4679 0.5523

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