GENERAL INFO

Title: 000000398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 7 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: -323.246466635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0637 -0.0203 -1.0492 4.1970

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.5040 -33.6988 -39.1184 0.0551 0.6056 -0.1972

JOB |

Energies

Energy Value Units
SCF Done: -323.246467952 Eh
Zero-point correction 0.103591 Eh
Thermal correction to Energy 0.110581 Eh
Thermal correction to Enthalpy 0.111526 Eh
Thermal correction to Gibbs Free Energy 0.072237 Eh
Sum of electronic and zero-point Energies -323.142877 Eh
Sum of electronic and thermal Energies -323.135887 Eh
Sum of electronic and thermal Enthalpies -323.134942 Eh
Sum of electronic and thermal Free Energies -323.174231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0638 0.0178 -1.0489 4.1970

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.9604 -33.6929 -39.1030 0.0108 -0.5893 0.0879

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