GENERAL INFO

Title: 000014506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 N 2 O 1
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: -379.464875648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0022 0.9164 4.5708 4.6618

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.9022 -50.1269 -53.1490 0.0003 -0.0001 -2.1346

JOB |

Energies

Energy Value Units
SCF Done: -379.464826913 Eh
Zero-point correction 0.126672 Eh
Thermal correction to Energy 0.133942 Eh
Thermal correction to Enthalpy 0.134886 Eh
Thermal correction to Gibbs Free Energy 0.094842 Eh
Sum of electronic and zero-point Energies -379.338155 Eh
Sum of electronic and thermal Energies -379.330885 Eh
Sum of electronic and thermal Enthalpies -379.329941 Eh
Sum of electronic and thermal Free Energies -379.369985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0029 -4.2247 1.9716 4.6621

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.9040 -51.9610 -48.4113 -0.0012 -0.0001 -0.4882

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