GENERAL INFO

Title: 000153118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 9 N 2 O 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -303.716234405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5868 -0.4426 -1.0063 2.8107

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.1734 -24.3151 -29.8557 -5.0081 3.6494 3.3506

JOB |

Energies

Energy Value Units
SCF Done: -303.716222707 Eh
Zero-point correction 0.131202 Eh
Thermal correction to Energy 0.137723 Eh
Thermal correction to Enthalpy 0.138667 Eh
Thermal correction to Gibbs Free Energy 0.101296 Eh
Sum of electronic and zero-point Energies -303.585021 Eh
Sum of electronic and thermal Energies -303.578500 Eh
Sum of electronic and thermal Enthalpies -303.577556 Eh
Sum of electronic and thermal Free Energies -303.614926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9211 0.4273 1.2413 2.3268

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.7899 -23.5724 -31.4994 4.0849 -4.1762 2.8858

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