GENERAL INFO

Title: 000097299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63650
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: -663.385423448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8024 0.0578 -0.0555 1.8042

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1792 -84.2258 -84.1285 -9.5573 0.2983 0.0326

JOB |

Energies

Energy Value Units
SCF Done: -663.385426934 Eh
Zero-point correction 0.192561 Eh
Thermal correction to Energy 0.205515 Eh
Thermal correction to Enthalpy 0.206459 Eh
Thermal correction to Gibbs Free Energy 0.152320 Eh
Sum of electronic and zero-point Energies -663.192866 Eh
Sum of electronic and thermal Energies -663.179912 Eh
Sum of electronic and thermal Enthalpies -663.178968 Eh
Sum of electronic and thermal Free Energies -663.233106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8027 -0.0445 0.0580 1.8042

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8153 -84.3630 -84.1274 9.5497 -0.3087 0.0194

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