GENERAL INFO

Title: 000188075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118083
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: -663.341989086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1146 3.6955 -0.4399 3.8849

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7191 -88.5588 -75.4064 8.1860 -8.7610 -4.8952

JOB |

Energies

Energy Value Units
SCF Done: -663.341964170 Eh
Zero-point correction 0.195276 Eh
Thermal correction to Energy 0.207238 Eh
Thermal correction to Enthalpy 0.208182 Eh
Thermal correction to Gibbs Free Energy 0.156460 Eh
Sum of electronic and zero-point Energies -663.146688 Eh
Sum of electronic and thermal Energies -663.134726 Eh
Sum of electronic and thermal Enthalpies -663.133782 Eh
Sum of electronic and thermal Free Energies -663.185505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8754 3.2033 2.0157 3.8847

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5648 -78.4895 -85.9104 11.3062 -2.3252 -7.3194

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