GENERAL INFO

Title: 000068157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 N 1 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -246.947691424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2396 -1.6063 -0.0885 2.0309

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.5911 -24.7576 -29.1886 2.2663 -0.7745 0.1274

JOB |

Energies

Energy Value Units
SCF Done: -246.947705638 Eh
Zero-point correction 0.079433 Eh
Thermal correction to Energy 0.083808 Eh
Thermal correction to Enthalpy 0.084753 Eh
Thermal correction to Gibbs Free Energy 0.052171 Eh
Sum of electronic and zero-point Energies -246.868272 Eh
Sum of electronic and thermal Energies -246.863897 Eh
Sum of electronic and thermal Enthalpies -246.862953 Eh
Sum of electronic and thermal Free Energies -246.895535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8687 -0.7949 0.0001 2.0308

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.5512 -36.1622 -29.1007 0.8228 -0.0003 0.0010

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