GENERAL INFO

Title: 000139694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 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: -378.339697728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6345 3.2679 -0.2059 3.6596

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0451 -41.8325 -50.7243 -8.7814 -0.2527 0.6573

JOB |

Energies

Energy Value Units
SCF Done: -378.339702479 Eh
Zero-point correction 0.107393 Eh
Thermal correction to Energy 0.113883 Eh
Thermal correction to Enthalpy 0.114827 Eh
Thermal correction to Gibbs Free Energy 0.077157 Eh
Sum of electronic and zero-point Energies -378.232309 Eh
Sum of electronic and thermal Energies -378.225819 Eh
Sum of electronic and thermal Enthalpies -378.224875 Eh
Sum of electronic and thermal Free Energies -378.262545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6257 3.2787 0.0159 3.6596

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.9977 -41.0505 -50.7081 -8.6406 -0.0534 0.0328

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