GENERAL INFO

Title: 000169306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 4 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: -452.312095507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5028 -0.8870 -0.0013 1.0196

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5929 -51.0837 -51.3309 6.0556 -0.0057 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -452.312096178 Eh
Zero-point correction 0.088090 Eh
Thermal correction to Energy 0.095288 Eh
Thermal correction to Enthalpy 0.096232 Eh
Thermal correction to Gibbs Free Energy 0.055633 Eh
Sum of electronic and zero-point Energies -452.224006 Eh
Sum of electronic and thermal Energies -452.216808 Eh
Sum of electronic and thermal Enthalpies -452.215864 Eh
Sum of electronic and thermal Free Energies -452.256463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4811 0.8990 0.0013 1.0196

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3758 -51.3562 -51.3309 -6.1024 0.0056 0.0004

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