GENERAL INFO

Title: 000278443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10N2O
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: -456.846201167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2049 -0.9470 -0.0230 2.3997

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3812 -60.0328 -58.8992 -2.8144 5.7706 2.9092

JOB |

Energies

Energy Value Units
SCF Done: -456.846217056 Eh
Zero-point correction 0.163110 Eh
Thermal correction to Energy 0.172476 Eh
Thermal correction to Enthalpy 0.173420 Eh
Thermal correction to Gibbs Free Energy 0.128355 Eh
Sum of electronic and zero-point Energies -456.683108 Eh
Sum of electronic and thermal Energies -456.673741 Eh
Sum of electronic and thermal Enthalpies -456.672797 Eh
Sum of electronic and thermal Free Energies -456.717862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1923 -0.9729 0.0763 2.3997

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5172 -59.9419 -59.6607 2.2636 5.8622 -3.0145

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