GENERAL INFO

Title: 000138591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71975
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: -323.269568287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0476 -3.7393 0.1898 3.7445

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.8916 -36.3535 -36.7323 -3.0369 -3.7399 0.2029

JOB |

Energies

Energy Value Units
SCF Done: -323.269574053 Eh
Zero-point correction 0.102968 Eh
Thermal correction to Energy 0.110486 Eh
Thermal correction to Enthalpy 0.111431 Eh
Thermal correction to Gibbs Free Energy 0.071554 Eh
Sum of electronic and zero-point Energies -323.166606 Eh
Sum of electronic and thermal Energies -323.159088 Eh
Sum of electronic and thermal Enthalpies -323.158143 Eh
Sum of electronic and thermal Free Energies -323.198020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3218 -3.2056 1.9081 3.7444

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.5374 -37.7175 -37.1816 -4.3952 -2.0417 0.8144

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