GENERAL INFO

Title: 000138031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70526
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: -378.366147884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8761 6.3808 0.0012 6.6509

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.3258 -49.5010 -47.5982 5.6837 0.0020 -0.0027

JOB |

Energies

Energy Value Units
SCF Done: -378.366123863 Eh
Zero-point correction 0.106229 Eh
Thermal correction to Energy 0.113295 Eh
Thermal correction to Enthalpy 0.114239 Eh
Thermal correction to Gibbs Free Energy 0.074233 Eh
Sum of electronic and zero-point Energies -378.259895 Eh
Sum of electronic and thermal Energies -378.252829 Eh
Sum of electronic and thermal Enthalpies -378.251884 Eh
Sum of electronic and thermal Free Energies -378.291891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1404 -6.5524 -0.0012 6.6509

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.9651 -51.5504 -47.5986 -4.3071 -0.0016 -0.0027

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