GENERAL INFO

Title: 000135503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68885
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: -511.162575496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7452 -0.4002 0.3500 0.9155

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3792 -74.0211 -58.2579 -2.9491 -3.7158 -0.4032

JOB |

Energies

Energy Value Units
SCF Done: -511.162569585 Eh
Zero-point correction 0.169695 Eh
Thermal correction to Energy 0.181164 Eh
Thermal correction to Enthalpy 0.182108 Eh
Thermal correction to Gibbs Free Energy 0.132386 Eh
Sum of electronic and zero-point Energies -510.992874 Eh
Sum of electronic and thermal Energies -510.981405 Eh
Sum of electronic and thermal Enthalpies -510.980461 Eh
Sum of electronic and thermal Free Energies -511.030184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7229 -0.4130 -0.3807 0.9155

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8128 -74.2909 -58.5723 1.3204 -3.1852 -1.2732

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