GENERAL INFO

Title: 000078570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53004
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: -533.002882059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1491 -5.2292 0.1278 5.6550

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1355 -63.6964 -73.5735 -12.9360 -0.1885 -4.0751

JOB |

Energies

Energy Value Units
SCF Done: -533.002897798 Eh
Zero-point correction 0.176641 Eh
Thermal correction to Energy 0.186353 Eh
Thermal correction to Enthalpy 0.187297 Eh
Thermal correction to Gibbs Free Energy 0.141057 Eh
Sum of electronic and zero-point Energies -532.826257 Eh
Sum of electronic and thermal Energies -532.816544 Eh
Sum of electronic and thermal Enthalpies -532.815600 Eh
Sum of electronic and thermal Free Energies -532.861841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4205 -5.0620 0.7036 5.6549

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6032 -61.7508 -74.3727 11.3579 -2.6781 1.0565

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