GENERAL INFO

Title: 000184186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 4 N 4 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: -561.626855492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6606 -0.3026 1.4014 2.1939

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7378 -63.2816 -67.2474 1.2047 -0.6618 4.3008

JOB |

Energies

Energy Value Units
SCF Done: -561.626865737 Eh
Zero-point correction 0.095636 Eh
Thermal correction to Energy 0.105327 Eh
Thermal correction to Enthalpy 0.106271 Eh
Thermal correction to Gibbs Free Energy 0.058374 Eh
Sum of electronic and zero-point Energies -561.531230 Eh
Sum of electronic and thermal Energies -561.521538 Eh
Sum of electronic and thermal Enthalpies -561.520594 Eh
Sum of electronic and thermal Free Energies -561.568492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5771 -1.3956 0.6150 2.1939

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1717 -69.9736 -60.7202 0.4040 0.4219 0.8031

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