GENERAL INFO

Title: 000007903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5737
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: -323.242085681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1432 0.1682 -0.9944 4.2642

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.5939 -38.1500 -35.2103 -0.6171 -0.7293 2.1131

JOB |

Energies

Energy Value Units
SCF Done: -323.242075106 Eh
Zero-point correction 0.104145 Eh
Thermal correction to Energy 0.111080 Eh
Thermal correction to Enthalpy 0.112025 Eh
Thermal correction to Gibbs Free Energy 0.072303 Eh
Sum of electronic and zero-point Energies -323.137930 Eh
Sum of electronic and thermal Energies -323.130995 Eh
Sum of electronic and thermal Enthalpies -323.130050 Eh
Sum of electronic and thermal Free Energies -323.169772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1038 -0.9334 0.6864 4.2642

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1453 -39.1055 -34.2990 -0.1716 1.1276 -0.8376

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