GENERAL INFO

Title: 000193914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 N 1 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: -322.078610769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8054 2.9118 1.1406 3.2293

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.7488 -39.2133 -35.7945 2.7455 1.7031 -1.9497

JOB |

Energies

Energy Value Units
SCF Done: -322.078613517 Eh
Zero-point correction 0.081943 Eh
Thermal correction to Energy 0.087830 Eh
Thermal correction to Enthalpy 0.088774 Eh
Thermal correction to Gibbs Free Energy 0.052211 Eh
Sum of electronic and zero-point Energies -321.996671 Eh
Sum of electronic and thermal Energies -321.990783 Eh
Sum of electronic and thermal Enthalpies -321.989839 Eh
Sum of electronic and thermal Free Energies -322.026402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7993 -2.6615 -1.6447 3.2292

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.7702 -38.5922 -36.5836 -2.3654 -2.2310 -2.4867

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