GENERAL INFO

Title: 000074540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 N 2 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: -377.273360640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7963 -1.1863 1.3613 7.0321

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6929 -36.0668 -41.5162 0.1249 4.7904 0.1815

JOB |

Energies

Energy Value Units
SCF Done: -377.273365838 Eh
Zero-point correction 0.095360 Eh
Thermal correction to Energy 0.103414 Eh
Thermal correction to Enthalpy 0.104358 Eh
Thermal correction to Gibbs Free Energy 0.063242 Eh
Sum of electronic and zero-point Energies -377.178006 Eh
Sum of electronic and thermal Energies -377.169952 Eh
Sum of electronic and thermal Enthalpies -377.169007 Eh
Sum of electronic and thermal Free Energies -377.210124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8333 -1.0098 1.3184 7.0322

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9329 -36.1094 -41.6101 0.0950 4.7079 0.2645

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