GENERAL INFO

Title: 000148383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80269
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: -663.369620299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9925 -1.5007 0.1083 2.4968

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3234 -75.1180 -83.9774 6.7727 -0.2140 -0.2870

JOB |

Energies

Energy Value Units
SCF Done: -663.369618201 Eh
Zero-point correction 0.191890 Eh
Thermal correction to Energy 0.205289 Eh
Thermal correction to Enthalpy 0.206233 Eh
Thermal correction to Gibbs Free Energy 0.150712 Eh
Sum of electronic and zero-point Energies -663.177729 Eh
Sum of electronic and thermal Energies -663.164329 Eh
Sum of electronic and thermal Enthalpies -663.163385 Eh
Sum of electronic and thermal Free Energies -663.218906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9850 -1.5144 0.0045 2.4968

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2700 -75.3270 -83.9845 -6.8587 -0.0050 0.0113

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