GENERAL INFO

Title: 000078486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53063
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: -322.023382921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3829 0.4602 -0.0300 4.4071

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.7805 -35.0599 -35.0810 -0.1001 -0.0646 0.0059

JOB |

Energies

Energy Value Units
SCF Done: -322.023394398 Eh
Zero-point correction 0.080321 Eh
Thermal correction to Energy 0.086577 Eh
Thermal correction to Enthalpy 0.087521 Eh
Thermal correction to Gibbs Free Energy 0.050254 Eh
Sum of electronic and zero-point Energies -321.943073 Eh
Sum of electronic and thermal Energies -321.936817 Eh
Sum of electronic and thermal Enthalpies -321.935873 Eh
Sum of electronic and thermal Free Energies -321.973140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3264 0.8400 0.0006 4.4072

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.9318 -35.0049 -35.0811 -0.0633 -0.0011 0.0043

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