GENERAL INFO

Title: 000071653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 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: -542.996793977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8916 -0.6797 -0.1956 5.9339

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.7861 -66.6170 -63.9851 -11.7537 0.6195 -0.3404

JOB |

Energies

Energy Value Units
SCF Done: -542.996789701 Eh
Zero-point correction 0.133849 Eh
Thermal correction to Energy 0.143924 Eh
Thermal correction to Enthalpy 0.144868 Eh
Thermal correction to Gibbs Free Energy 0.098316 Eh
Sum of electronic and zero-point Energies -542.862941 Eh
Sum of electronic and thermal Energies -542.852866 Eh
Sum of electronic and thermal Enthalpies -542.851922 Eh
Sum of electronic and thermal Free Energies -542.898474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8904 -0.7176 0.0128 5.9340

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1525 -66.7708 -64.0042 11.6557 0.0250 -0.0266

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