GENERAL INFO

Title: 000089953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 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: -534.214103197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2607 -4.8402 -0.5963 5.3753

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9048 -64.1216 -76.5567 -3.7477 1.0959 0.3339

JOB |

Energies

Energy Value Units
SCF Done: -534.214116087 Eh
Zero-point correction 0.196955 Eh
Thermal correction to Energy 0.209000 Eh
Thermal correction to Enthalpy 0.209944 Eh
Thermal correction to Gibbs Free Energy 0.158319 Eh
Sum of electronic and zero-point Energies -534.017161 Eh
Sum of electronic and thermal Energies -534.005116 Eh
Sum of electronic and thermal Enthalpies -534.004172 Eh
Sum of electronic and thermal Free Energies -534.055797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2527 -4.8802 -0.0302 5.3751

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3428 -64.4842 -76.5266 3.1346 1.1474 0.8061

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