GENERAL INFO

Title: 000176460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106797
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: -361.274280588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4719 0.6779 0.8294 5.5758

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1805 -42.3835 -41.5605 0.6117 0.3425 -0.4938

JOB |

Energies

Energy Value Units
SCF Done: -361.274284476 Eh
Zero-point correction 0.108531 Eh
Thermal correction to Energy 0.116265 Eh
Thermal correction to Enthalpy 0.117210 Eh
Thermal correction to Gibbs Free Energy 0.075818 Eh
Sum of electronic and zero-point Energies -361.165754 Eh
Sum of electronic and thermal Energies -361.158019 Eh
Sum of electronic and thermal Enthalpies -361.157075 Eh
Sum of electronic and thermal Free Energies -361.198466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4362 -1.1176 -0.5374 5.5758

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6100 -42.6197 -41.3483 -0.8584 -0.1822 0.1559

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