GENERAL INFO

Title: 000029831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21171
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: -361.381115526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0716 5.9702 -0.0417 6.0658

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.7897 -46.7888 -40.4633 0.9110 0.3522 0.2108

JOB |

Energies

Energy Value Units
SCF Done: -361.381115610 Eh
Zero-point correction 0.111926 Eh
Thermal correction to Energy 0.118819 Eh
Thermal correction to Enthalpy 0.119764 Eh
Thermal correction to Gibbs Free Energy 0.080907 Eh
Sum of electronic and zero-point Energies -361.269190 Eh
Sum of electronic and thermal Energies -361.262296 Eh
Sum of electronic and thermal Enthalpies -361.261352 Eh
Sum of electronic and thermal Free Energies -361.300208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0711 -5.9695 -0.1097 6.0658

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.7410 -47.6757 -40.4720 0.8622 -0.3309 -0.3415

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