GENERAL INFO

Title: 000097615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 N 5 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: -616.866187088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2776 2.1897 -0.0357 2.2075

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4123 -66.6878 -70.6430 1.4118 -0.3262 -0.5641

JOB |

Energies

Energy Value Units
SCF Done: -616.866179835 Eh
Zero-point correction 0.114191 Eh
Thermal correction to Energy 0.124061 Eh
Thermal correction to Enthalpy 0.125005 Eh
Thermal correction to Gibbs Free Energy 0.079012 Eh
Sum of electronic and zero-point Energies -616.751989 Eh
Sum of electronic and thermal Energies -616.742119 Eh
Sum of electronic and thermal Enthalpies -616.741175 Eh
Sum of electronic and thermal Free Energies -616.787168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1958 -2.1980 0.0580 2.2074

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3387 -66.8134 -70.6784 1.8562 0.2963 0.1549

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