GENERAL INFO

Title: 000047198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30484
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: -534.171447384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2247 -2.4982 -0.5024 2.8273

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5661 -64.7325 -75.9249 -12.1560 -2.5678 2.2033

JOB |

Energies

Energy Value Units
SCF Done: -534.171461438 Eh
Zero-point correction 0.195543 Eh
Thermal correction to Energy 0.207782 Eh
Thermal correction to Enthalpy 0.208726 Eh
Thermal correction to Gibbs Free Energy 0.153828 Eh
Sum of electronic and zero-point Energies -533.975919 Eh
Sum of electronic and thermal Energies -533.963679 Eh
Sum of electronic and thermal Enthalpies -533.962735 Eh
Sum of electronic and thermal Free Energies -534.017634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3002 -2.5010 -0.2184 2.8272

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0892 -63.7952 -76.4217 -12.1840 -0.7541 -0.0930

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