GENERAL INFO

Title: 000096620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62623
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: -511.158531176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6486 -0.3367 -0.4620 1.7449

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8673 -65.0173 -61.2911 -10.7454 2.8207 4.5506

JOB |

Energies

Energy Value Units
SCF Done: -511.158535695 Eh
Zero-point correction 0.169768 Eh
Thermal correction to Energy 0.181466 Eh
Thermal correction to Enthalpy 0.182410 Eh
Thermal correction to Gibbs Free Energy 0.130553 Eh
Sum of electronic and zero-point Energies -510.988768 Eh
Sum of electronic and thermal Energies -510.977070 Eh
Sum of electronic and thermal Enthalpies -510.976126 Eh
Sum of electronic and thermal Free Energies -511.027983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6819 -0.0946 0.4545 1.7448

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7010 -69.9719 -58.5667 9.5649 2.7021 -0.1393

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