GENERAL INFO

Title: 000269731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174248
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10N2O
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: -532.981550441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1964 -3.8094 -1.5418 4.2802

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9266 -74.7808 -70.9238 2.3423 1.6509 -2.1103

JOB |

Energies

Energy Value Units
SCF Done: -532.981544184 Eh
Zero-point correction 0.176352 Eh
Thermal correction to Energy 0.186277 Eh
Thermal correction to Enthalpy 0.187222 Eh
Thermal correction to Gibbs Free Energy 0.141333 Eh
Sum of electronic and zero-point Energies -532.805192 Eh
Sum of electronic and thermal Energies -532.795267 Eh
Sum of electronic and thermal Enthalpies -532.794323 Eh
Sum of electronic and thermal Free Energies -532.840211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1189 -3.8676 -1.4520 4.2801

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6858 -75.2889 -70.7409 1.8450 1.5279 -2.0268

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