GENERAL INFO

Title: 000073561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43649
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: -324.491154229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6739 -2.3754 0.2986 2.4872

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.1285 -41.0115 -35.4475 2.0672 -3.5374 -2.1697

JOB |

Energies

Energy Value Units
SCF Done: -324.491144195 Eh
Zero-point correction 0.127048 Eh
Thermal correction to Energy 0.134930 Eh
Thermal correction to Enthalpy 0.135874 Eh
Thermal correction to Gibbs Free Energy 0.095388 Eh
Sum of electronic and zero-point Energies -324.364097 Eh
Sum of electronic and thermal Energies -324.356214 Eh
Sum of electronic and thermal Enthalpies -324.355270 Eh
Sum of electronic and thermal Free Energies -324.395757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7263 -2.3208 0.5220 2.4871

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.8080 -41.0003 -35.8425 2.6223 -3.0337 -1.5262

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