GENERAL INFO

Title: 000073949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42864
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: -322.134120936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5059 2.6683 0.1210 6.1195

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.6953 -32.5134 -34.4042 -1.9593 -0.0162 -0.4527

JOB |

Energies

Energy Value Units
SCF Done: -322.134116689 Eh
Zero-point correction 0.084798 Eh
Thermal correction to Energy 0.090073 Eh
Thermal correction to Enthalpy 0.091017 Eh
Thermal correction to Gibbs Free Energy 0.056041 Eh
Sum of electronic and zero-point Energies -322.049319 Eh
Sum of electronic and thermal Energies -322.044043 Eh
Sum of electronic and thermal Enthalpies -322.043099 Eh
Sum of electronic and thermal Free Energies -322.078076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4639 2.7515 0.1526 6.1195

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.1953 -32.6755 -34.4121 -2.3001 -0.0617 -0.4566

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