GENERAL INFO

Title: 000248300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H6N6O
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: -597.111422017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1523 2.0602 -0.0008 4.6353

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.4168 -84.5899 -69.7189 5.5895 0.0007 0.0125

JOB |

Energies

Energy Value Units
SCF Done: -597.111421724 Eh
Zero-point correction 0.129159 Eh
Thermal correction to Energy 0.138884 Eh
Thermal correction to Enthalpy 0.139828 Eh
Thermal correction to Gibbs Free Energy 0.094332 Eh
Sum of electronic and zero-point Energies -596.982262 Eh
Sum of electronic and thermal Energies -596.972538 Eh
Sum of electronic and thermal Enthalpies -596.971593 Eh
Sum of electronic and thermal Free Energies -597.017090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1264 -2.1114 -0.0008 4.6353

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.4887 -84.4321 -69.7189 5.9096 -0.0007 -0.0126

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