GENERAL INFO

Title: 000082519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 N 4 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: -488.873225727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4249 -6.9030 0.0008 7.7059

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1024 -64.6163 -56.2783 1.0015 0.0010 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -488.873215558 Eh
Zero-point correction 0.134132 Eh
Thermal correction to Energy 0.144687 Eh
Thermal correction to Enthalpy 0.145632 Eh
Thermal correction to Gibbs Free Energy 0.098056 Eh
Sum of electronic and zero-point Energies -488.739083 Eh
Sum of electronic and thermal Energies -488.728528 Eh
Sum of electronic and thermal Enthalpies -488.727584 Eh
Sum of electronic and thermal Free Energies -488.775159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0738 -7.0666 0.0008 7.7062

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8223 -65.7423 -56.2783 0.4653 0.0011 0.0003

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