GENERAL INFO

Title: 000009822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 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: -453.521347623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8426 -2.0997 0.0000 5.2782

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.9818 -51.8618 -53.2608 -10.8730 -0.0033 0.0028

JOB |

Energies

Energy Value Units
SCF Done: -453.521346097 Eh
Zero-point correction 0.110604 Eh
Thermal correction to Energy 0.118957 Eh
Thermal correction to Enthalpy 0.119902 Eh
Thermal correction to Gibbs Free Energy 0.076847 Eh
Sum of electronic and zero-point Energies -453.410742 Eh
Sum of electronic and thermal Energies -453.402389 Eh
Sum of electronic and thermal Enthalpies -453.401445 Eh
Sum of electronic and thermal Free Energies -453.444499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7969 2.2019 0.0000 5.2781

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.6526 -52.4779 -53.2608 -10.8364 0.0019 -0.0034

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