GENERAL INFO

Title: 000068294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 9 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: -324.491170594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0921 3.3004 -0.1730 3.4807

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.9836 -36.3434 -37.1578 6.4441 7.1496 -1.4257

JOB |

Energies

Energy Value Units
SCF Done: -324.491133422 Eh
Zero-point correction 0.127531 Eh
Thermal correction to Energy 0.135111 Eh
Thermal correction to Enthalpy 0.136055 Eh
Thermal correction to Gibbs Free Energy 0.096253 Eh
Sum of electronic and zero-point Energies -324.363602 Eh
Sum of electronic and thermal Energies -324.356022 Eh
Sum of electronic and thermal Enthalpies -324.355078 Eh
Sum of electronic and thermal Free Energies -324.394880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1811 3.2729 -0.0902 3.4806

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.9870 -36.2562 -36.5712 6.1952 7.4848 -0.9464

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