GENERAL INFO

Title: 000123991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91015
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: -322.124549926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2847 -2.7097 -0.0001 2.9989

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.5650 -34.3534 -38.0355 3.0760 0.0005 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -322.124562150 Eh
Zero-point correction 0.081827 Eh
Thermal correction to Energy 0.088179 Eh
Thermal correction to Enthalpy 0.089123 Eh
Thermal correction to Gibbs Free Energy 0.052108 Eh
Sum of electronic and zero-point Energies -322.042735 Eh
Sum of electronic and thermal Energies -322.036383 Eh
Sum of electronic and thermal Enthalpies -322.035439 Eh
Sum of electronic and thermal Free Energies -322.072454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0181 -2.8208 -0.0001 2.9989

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.0358 -35.2037 -38.0357 2.4234 0.0003 0.0000

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