GENERAL INFO

Title: 000015452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -417.557243668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 4.9088 -0.0002 4.9088

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8961 -51.0168 -52.9976 -0.0047 20.3182 0.0024

JOB |

Energies

Energy Value Units
SCF Done: -417.557240919 Eh
Zero-point correction 0.131455 Eh
Thermal correction to Energy 0.141445 Eh
Thermal correction to Enthalpy 0.142389 Eh
Thermal correction to Gibbs Free Energy 0.094253 Eh
Sum of electronic and zero-point Energies -417.425786 Eh
Sum of electronic and thermal Energies -417.415796 Eh
Sum of electronic and thermal Enthalpies -417.414852 Eh
Sum of electronic and thermal Free Energies -417.462988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0018 -0.0155 4.9088 4.9089

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6361 -52.2575 -52.8413 -19.9757 -0.0592 0.0026

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