GENERAL INFO

Title: 000016630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 N 2 O 1
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: -532.979597940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6070 -0.6483 1.1063 1.4187

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5949 -61.9734 -73.5800 -6.6417 5.2793 2.3014

JOB |

Energies

Energy Value Units
SCF Done: -532.979577637 Eh
Zero-point correction 0.175534 Eh
Thermal correction to Energy 0.185956 Eh
Thermal correction to Enthalpy 0.186900 Eh
Thermal correction to Gibbs Free Energy 0.137816 Eh
Sum of electronic and zero-point Energies -532.804044 Eh
Sum of electronic and thermal Energies -532.793622 Eh
Sum of electronic and thermal Enthalpies -532.792678 Eh
Sum of electronic and thermal Free Energies -532.841762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5935 0.4151 -1.2198 1.4186

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1711 -61.8367 -74.0929 5.3240 -6.4628 -0.1204

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