GENERAL INFO

Title: 000125042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76994
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: -377.390804451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8847 -1.0540 0.0888 1.3789

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.5063 -39.6319 -47.0825 -3.5239 5.9224 -0.6990

JOB |

Energies

Energy Value Units
SCF Done: -377.390792772 Eh
Zero-point correction 0.097850 Eh
Thermal correction to Energy 0.105958 Eh
Thermal correction to Enthalpy 0.106902 Eh
Thermal correction to Gibbs Free Energy 0.065164 Eh
Sum of electronic and zero-point Energies -377.292943 Eh
Sum of electronic and thermal Energies -377.284835 Eh
Sum of electronic and thermal Enthalpies -377.283890 Eh
Sum of electronic and thermal Free Energies -377.325629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7439 -0.0356 1.1606 1.3790

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.1371 -48.5053 -40.1052 3.7974 -3.4690 -1.2314

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