GENERAL INFO

Title: 000001135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1092
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: -453.572250966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9519 -4.6275 0.0003 4.7244

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3253 -46.6537 -52.9594 3.0011 0.0008 0.0045

JOB |

Energies

Energy Value Units
SCF Done: -453.572246815 Eh
Zero-point correction 0.112196 Eh
Thermal correction to Energy 0.120143 Eh
Thermal correction to Enthalpy 0.121087 Eh
Thermal correction to Gibbs Free Energy 0.079588 Eh
Sum of electronic and zero-point Energies -453.460051 Eh
Sum of electronic and thermal Energies -453.452104 Eh
Sum of electronic and thermal Enthalpies -453.451159 Eh
Sum of electronic and thermal Free Energies -453.492659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0623 -4.6034 -0.0003 4.7244

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2367 -46.9567 -52.9593 -3.2399 0.0009 -0.0046

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