GENERAL INFO

Title: 000021876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 N 5 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: -541.779248319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4632 -5.9846 -0.5611 6.0287

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5798 -49.9500 -65.4928 12.3697 -2.7739 1.9158

JOB |

Energies

Energy Value Units
SCF Done: -541.779235240 Eh
Zero-point correction 0.111490 Eh
Thermal correction to Energy 0.119848 Eh
Thermal correction to Enthalpy 0.120792 Eh
Thermal correction to Gibbs Free Energy 0.078147 Eh
Sum of electronic and zero-point Energies -541.667746 Eh
Sum of electronic and thermal Energies -541.659388 Eh
Sum of electronic and thermal Enthalpies -541.658443 Eh
Sum of electronic and thermal Free Energies -541.701088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2280 -5.9892 0.6500 6.0287

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0606 -52.7524 -65.1100 -14.2312 -1.8493 -1.6267

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