GENERAL INFO

Title: 000043057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 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: -471.897680708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4596 -0.0461 -1.7463 3.8757

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9200 -51.2647 -52.9080 6.1811 12.3021 -0.6188

JOB |

Energies

Energy Value Units
SCF Done: -471.897672655 Eh
Zero-point correction 0.141449 Eh
Thermal correction to Energy 0.152062 Eh
Thermal correction to Enthalpy 0.153006 Eh
Thermal correction to Gibbs Free Energy 0.104056 Eh
Sum of electronic and zero-point Energies -471.756224 Eh
Sum of electronic and thermal Energies -471.745611 Eh
Sum of electronic and thermal Enthalpies -471.744667 Eh
Sum of electronic and thermal Free Energies -471.793617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4975 -1.6443 -0.2896 3.8756

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4590 -52.9711 -51.6382 -11.8800 -6.9094 -1.4286

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