GENERAL INFO

Title: 000016194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -496.066686193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4033 -0.8356 -1.6978 1.9348

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1732 -60.3546 -67.4116 -8.2640 4.5922 1.7148

JOB |

Energies

Energy Value Units
SCF Done: -496.066714224 Eh
Zero-point correction 0.190428 Eh
Thermal correction to Energy 0.201817 Eh
Thermal correction to Enthalpy 0.202761 Eh
Thermal correction to Gibbs Free Energy 0.152809 Eh
Sum of electronic and zero-point Energies -495.876286 Eh
Sum of electronic and thermal Energies -495.864897 Eh
Sum of electronic and thermal Enthalpies -495.863953 Eh
Sum of electronic and thermal Free Energies -495.913905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4101 -1.3024 -1.3705 1.9347

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1138 -60.0033 -67.7910 -6.5824 6.6918 -0.5056

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