GENERAL INFO

Title: 000095261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 N 2 O 2
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: -571.180294057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 -0.0006 0.6607 0.6607

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9188 -79.8317 -71.1424 -14.6575 -0.0145 -0.0301

JOB |

Energies

Energy Value Units
SCF Done: -571.180297313 Eh
Zero-point correction 0.191997 Eh
Thermal correction to Energy 0.204791 Eh
Thermal correction to Enthalpy 0.205736 Eh
Thermal correction to Gibbs Free Energy 0.150462 Eh
Sum of electronic and zero-point Energies -570.988300 Eh
Sum of electronic and thermal Energies -570.975506 Eh
Sum of electronic and thermal Enthalpies -570.974562 Eh
Sum of electronic and thermal Free Energies -571.029835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0012 -0.0010 -0.6607 0.6607

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0838 -79.6666 -71.0635 14.8463 -0.0018 0.0018

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