GENERAL INFO

Title: 000045263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -494.843047470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1901 -0.1230 -3.7896 7.2590

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9923 -75.5789 -61.8742 -2.7991 2.0369 -3.4145

JOB |

Energies

Energy Value Units
SCF Done: -494.843039286 Eh
Zero-point correction 0.163310 Eh
Thermal correction to Energy 0.175852 Eh
Thermal correction to Enthalpy 0.176797 Eh
Thermal correction to Gibbs Free Energy 0.121964 Eh
Sum of electronic and zero-point Energies -494.679730 Eh
Sum of electronic and thermal Energies -494.667187 Eh
Sum of electronic and thermal Enthalpies -494.666243 Eh
Sum of electronic and thermal Free Energies -494.721075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0892 -1.7052 -3.5646 7.2590

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9327 -72.7002 -65.8426 -3.7804 -2.6140 6.5960

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