GENERAL INFO

Title: 000096830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63951
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: -361.270443248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5646 0.6957 -0.0014 4.6173

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.2663 -36.9822 -46.6223 -1.8232 0.0078 -0.0219

JOB |

Energies

Energy Value Units
SCF Done: -361.270444585 Eh
Zero-point correction 0.107261 Eh
Thermal correction to Energy 0.114618 Eh
Thermal correction to Enthalpy 0.115563 Eh
Thermal correction to Gibbs Free Energy 0.075537 Eh
Sum of electronic and zero-point Energies -361.163184 Eh
Sum of electronic and thermal Energies -361.155826 Eh
Sum of electronic and thermal Enthalpies -361.154882 Eh
Sum of electronic and thermal Free Energies -361.194908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5791 -0.5928 -0.0021 4.6173

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7883 -36.8636 -46.6219 -1.5295 -0.0120 0.0543

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