GENERAL INFO

Title: 000151444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -493.899483606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6023 -2.2271 -0.0027 7.9218

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5203 -61.0580 -58.2174 1.0279 0.0072 -0.0094

JOB |

Energies

Energy Value Units
SCF Done: -493.899484383 Eh
Zero-point correction 0.157731 Eh
Thermal correction to Energy 0.168177 Eh
Thermal correction to Enthalpy 0.169121 Eh
Thermal correction to Gibbs Free Energy 0.121914 Eh
Sum of electronic and zero-point Energies -493.741753 Eh
Sum of electronic and thermal Energies -493.731308 Eh
Sum of electronic and thermal Enthalpies -493.730363 Eh
Sum of electronic and thermal Free Energies -493.777570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6167 -2.1770 0.0000 7.9218

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3663 -61.1414 -58.2174 -0.7094 0.0010 0.0018

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