GENERAL INFO

Title: 000136837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -361.393057792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6158 3.9796 -0.2625 6.1001

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2288 -39.3829 -40.8628 4.8698 -0.5846 0.0886

JOB |

Energies

Energy Value Units
SCF Done: -361.393060765 Eh
Zero-point correction 0.112158 Eh
Thermal correction to Energy 0.118865 Eh
Thermal correction to Enthalpy 0.119809 Eh
Thermal correction to Gibbs Free Energy 0.081363 Eh
Sum of electronic and zero-point Energies -361.280902 Eh
Sum of electronic and thermal Energies -361.274196 Eh
Sum of electronic and thermal Enthalpies -361.273252 Eh
Sum of electronic and thermal Free Energies -361.311697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4914 4.1223 -0.2133 6.1001

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4475 -39.8133 -40.8490 5.3704 -0.6316 0.0720

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