GENERAL INFO

Title: 000003438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 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: -324.247058510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2823 -0.1600 -0.8717 0.9301

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.3779 -37.5399 -46.2264 0.0363 -3.7416 0.8350

JOB |

Energies

Energy Value Units
SCF Done: -324.247057923 Eh
Zero-point correction 0.112478 Eh
Thermal correction to Energy 0.119287 Eh
Thermal correction to Enthalpy 0.120232 Eh
Thermal correction to Gibbs Free Energy 0.081225 Eh
Sum of electronic and zero-point Energies -324.134580 Eh
Sum of electronic and thermal Energies -324.127770 Eh
Sum of electronic and thermal Enthalpies -324.126826 Eh
Sum of electronic and thermal Free Energies -324.165833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2959 0.1299 0.8721 0.9300

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.3492 -37.5893 -46.3084 -0.1959 3.4435 1.0923

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