GENERAL INFO

Title: 000065725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38318
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: -377.382797494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5129 4.3342 -0.3953 4.6076

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.6829 -50.5276 -38.2352 -0.6241 0.0907 -0.0320

JOB |

Energies

Energy Value Units
SCF Done: -377.382805908 Eh
Zero-point correction 0.100656 Eh
Thermal correction to Energy 0.107407 Eh
Thermal correction to Enthalpy 0.108351 Eh
Thermal correction to Gibbs Free Energy 0.069973 Eh
Sum of electronic and zero-point Energies -377.282149 Eh
Sum of electronic and thermal Energies -377.275399 Eh
Sum of electronic and thermal Enthalpies -377.274455 Eh
Sum of electronic and thermal Free Energies -377.312832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3936 -4.3834 0.2724 4.6077

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.6642 -50.7409 -38.2319 0.2080 -0.1098 -0.3942

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