GENERAL INFO

Title: 000000586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2473
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: -471.944272491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6464 2.2744 0.8275 2.9272

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.5399 -52.1250 -59.4980 -0.3193 -4.6154 -3.1104

JOB |

Energies

Energy Value Units
SCF Done: -471.944284075 Eh
Zero-point correction 0.142050 Eh
Thermal correction to Energy 0.152486 Eh
Thermal correction to Enthalpy 0.153430 Eh
Thermal correction to Gibbs Free Energy 0.105574 Eh
Sum of electronic and zero-point Energies -471.802234 Eh
Sum of electronic and thermal Energies -471.791798 Eh
Sum of electronic and thermal Enthalpies -471.790854 Eh
Sum of electronic and thermal Free Energies -471.838711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5280 2.4899 0.1816 2.9270

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.0351 -54.6764 -56.9670 -2.2996 -5.0405 -4.2885

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