GENERAL INFO

Title: 000013362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 N 3 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: -511.162564305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6314 0.5160 -0.5901 1.0066

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9192 -74.1638 -58.7009 -1.5965 4.5076 -2.1879

JOB |

Energies

Energy Value Units
SCF Done: -511.162562060 Eh
Zero-point correction 0.170322 Eh
Thermal correction to Energy 0.181750 Eh
Thermal correction to Enthalpy 0.182694 Eh
Thermal correction to Gibbs Free Energy 0.132179 Eh
Sum of electronic and zero-point Energies -510.992240 Eh
Sum of electronic and thermal Energies -510.980813 Eh
Sum of electronic and thermal Enthalpies -510.979868 Eh
Sum of electronic and thermal Free Energies -511.030383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6256 -0.5279 -0.5857 1.0065

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8745 -74.1082 -58.7575 -1.9678 -4.4938 2.3424

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