GENERAL INFO

Title: 000170929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 13 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: -512.349007142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3565 0.2772 1.6288 1.6903

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1785 -47.6861 -67.7990 -5.3867 0.5455 0.1635

JOB |

Energies

Energy Value Units
SCF Done: -512.349021737 Eh
Zero-point correction 0.193338 Eh
Thermal correction to Energy 0.205811 Eh
Thermal correction to Enthalpy 0.206755 Eh
Thermal correction to Gibbs Free Energy 0.153856 Eh
Sum of electronic and zero-point Energies -512.155684 Eh
Sum of electronic and thermal Energies -512.143211 Eh
Sum of electronic and thermal Enthalpies -512.142267 Eh
Sum of electronic and thermal Free Energies -512.195166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3284 -0.2592 1.6374 1.6900

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2602 -49.6223 -67.8903 -6.2801 -0.0771 -1.1729

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