GENERAL INFO

Title: 000056020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36748
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: -361.344164847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7191 -2.3792 1.2615 3.8269

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.8014 -42.1141 -39.8167 11.9987 -0.6172 -0.0743

JOB |

Energies

Energy Value Units
SCF Done: -361.344156962 Eh
Zero-point correction 0.110146 Eh
Thermal correction to Energy 0.116769 Eh
Thermal correction to Enthalpy 0.117713 Eh
Thermal correction to Gibbs Free Energy 0.079122 Eh
Sum of electronic and zero-point Energies -361.234011 Eh
Sum of electronic and thermal Energies -361.227388 Eh
Sum of electronic and thermal Enthalpies -361.226444 Eh
Sum of electronic and thermal Free Energies -361.265035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8393 -2.2802 1.1769 3.8270

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.8101 -43.3729 -39.8485 11.7558 -0.2434 0.0185

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