GENERAL INFO

Title: 000023606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15966
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: -663.381282565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1741 -1.5019 0.8420 6.4097

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9895 -78.3888 -83.4664 6.5324 -1.3176 -1.9070

JOB |

Energies

Energy Value Units
SCF Done: -663.381295599 Eh
Zero-point correction 0.192396 Eh
Thermal correction to Energy 0.206265 Eh
Thermal correction to Enthalpy 0.207209 Eh
Thermal correction to Gibbs Free Energy 0.150308 Eh
Sum of electronic and zero-point Energies -663.188900 Eh
Sum of electronic and thermal Energies -663.175031 Eh
Sum of electronic and thermal Enthalpies -663.174087 Eh
Sum of electronic and thermal Free Energies -663.230987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1985 -1.6307 0.0054 6.4095

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2776 -77.6270 -84.1392 -6.9903 0.0036 -0.0108

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