GENERAL INFO

Title: 000012283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6486
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: -453.575265209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5525 0.1795 0.0003 5.5555

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5332 -65.8540 -52.9319 -3.0515 -0.0001 -0.0020

JOB |

Energies

Energy Value Units
SCF Done: -453.575257660 Eh
Zero-point correction 0.112131 Eh
Thermal correction to Energy 0.120035 Eh
Thermal correction to Enthalpy 0.120979 Eh
Thermal correction to Gibbs Free Energy 0.079583 Eh
Sum of electronic and zero-point Energies -453.463126 Eh
Sum of electronic and thermal Energies -453.455223 Eh
Sum of electronic and thermal Enthalpies -453.454279 Eh
Sum of electronic and thermal Free Energies -453.495675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5420 0.3840 0.0003 5.5553

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8767 -66.0591 -52.9316 -2.3698 -0.0002 -0.0021

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