GENERAL INFO

Title: 000145791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79069
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 N 4 O 2
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: -566.383023903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4991 2.5474 0.3134 4.3395

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0575 -59.8376 -66.8551 -0.6399 2.5620 2.4874

JOB |

Energies

Energy Value Units
SCF Done: -566.383031665 Eh
Zero-point correction 0.186137 Eh
Thermal correction to Energy 0.198753 Eh
Thermal correction to Enthalpy 0.199697 Eh
Thermal correction to Gibbs Free Energy 0.145562 Eh
Sum of electronic and zero-point Energies -566.196895 Eh
Sum of electronic and thermal Energies -566.184278 Eh
Sum of electronic and thermal Enthalpies -566.183334 Eh
Sum of electronic and thermal Free Energies -566.237469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2106 2.9128 0.1934 4.3394

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8364 -60.9369 -67.1728 -3.3258 0.8225 1.1578

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