GENERAL INFO

Title: 000102685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81859
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: -471.954828007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7794 -2.9388 1.6524 4.3694

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.9067 -56.1893 -52.8240 -1.1894 -0.4150 -1.3848

JOB |

Energies

Energy Value Units
SCF Done: -471.954824642 Eh
Zero-point correction 0.142249 Eh
Thermal correction to Energy 0.152818 Eh
Thermal correction to Enthalpy 0.153762 Eh
Thermal correction to Gibbs Free Energy 0.105202 Eh
Sum of electronic and zero-point Energies -471.812575 Eh
Sum of electronic and thermal Energies -471.802006 Eh
Sum of electronic and thermal Enthalpies -471.801062 Eh
Sum of electronic and thermal Free Energies -471.849622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7741 3.0235 -1.5018 4.3695

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.1120 -56.4658 -52.9422 1.1598 -0.0408 -1.4033

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