GENERAL INFO

Title: 000283577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H11N5O
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: -583.473091371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5047 0.7940 -0.0804 5.5623

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5612 -70.7194 -71.7473 7.5267 -0.2562 -0.0092

JOB |

Energies

Energy Value Units
SCF Done: -583.473086964 Eh
Zero-point correction 0.183404 Eh
Thermal correction to Energy 0.195899 Eh
Thermal correction to Enthalpy 0.196844 Eh
Thermal correction to Gibbs Free Energy 0.145077 Eh
Sum of electronic and zero-point Energies -583.289683 Eh
Sum of electronic and thermal Energies -583.277188 Eh
Sum of electronic and thermal Enthalpies -583.276243 Eh
Sum of electronic and thermal Free Energies -583.328010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5146 -0.7266 -0.0034 5.5622

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7358 -70.5106 -71.7467 -7.7023 0.0012 -0.0165

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