GENERAL INFO

Title: 000007266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 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: -417.634886949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9148 -0.4044 -0.0023 1.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.1679 -38.6109 -60.0085 -2.7477 0.0189 0.0162

JOB |

Energies

Energy Value Units
SCF Done: -417.634885912 Eh
Zero-point correction 0.134469 Eh
Thermal correction to Energy 0.143567 Eh
Thermal correction to Enthalpy 0.144511 Eh
Thermal correction to Gibbs Free Energy 0.101706 Eh
Sum of electronic and zero-point Energies -417.500417 Eh
Sum of electronic and thermal Energies -417.491319 Eh
Sum of electronic and thermal Enthalpies -417.490375 Eh
Sum of electronic and thermal Free Energies -417.533180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9157 0.4024 0.0023 1.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.1345 -38.6466 -60.0085 2.7289 -0.0170 0.0119

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