GENERAL INFO

Title: 000091714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58906
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: -663.353510880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5902 -0.4559 -2.2572 2.7985

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1145 -81.7412 -82.9581 8.7064 -7.0354 2.4213

JOB |

Energies

Energy Value Units
SCF Done: -663.353513713 Eh
Zero-point correction 0.192873 Eh
Thermal correction to Energy 0.206230 Eh
Thermal correction to Enthalpy 0.207174 Eh
Thermal correction to Gibbs Free Energy 0.152022 Eh
Sum of electronic and zero-point Energies -663.160640 Eh
Sum of electronic and thermal Energies -663.147284 Eh
Sum of electronic and thermal Enthalpies -663.146340 Eh
Sum of electronic and thermal Free Energies -663.201492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4673 -0.7090 2.2750 2.7984

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6700 -80.7572 -83.9794 -8.0816 -7.2762 -2.1597

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