GENERAL INFO

Title: 000026998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18774
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: -452.226988880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1840 2.0337 -0.0003 6.5098

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6375 -50.8755 -51.5836 0.6261 0.0006 0.0034

JOB |

Energies

Energy Value Units
SCF Done: -452.226994607 Eh
Zero-point correction 0.087791 Eh
Thermal correction to Energy 0.094807 Eh
Thermal correction to Enthalpy 0.095752 Eh
Thermal correction to Gibbs Free Energy 0.055169 Eh
Sum of electronic and zero-point Energies -452.139204 Eh
Sum of electronic and thermal Energies -452.132187 Eh
Sum of electronic and thermal Enthalpies -452.131243 Eh
Sum of electronic and thermal Free Energies -452.171826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2070 1.9622 0.0003 6.5098

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0094 -50.9194 -51.5836 0.6078 0.0001 0.0033

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