GENERAL INFO

Title: 000151445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -494.222453151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9772 0.3699 1.2916 6.1264

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3672 -48.6613 -51.9643 0.2566 -0.3335 -4.1161

JOB |

Energies

Energy Value Units
SCF Done: -494.222447190 Eh
Zero-point correction 0.169927 Eh
Thermal correction to Energy 0.180660 Eh
Thermal correction to Enthalpy 0.181604 Eh
Thermal correction to Gibbs Free Energy 0.133975 Eh
Sum of electronic and zero-point Energies -494.052520 Eh
Sum of electronic and thermal Energies -494.041787 Eh
Sum of electronic and thermal Enthalpies -494.040843 Eh
Sum of electronic and thermal Free Energies -494.088472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6001 -0.0258 -0.9820 5.6857

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3640 -46.4503 -54.2623 -0.3950 0.1444 2.1515

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