GENERAL INFO

Title: 000080376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50681
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 N 1 O 1
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: -286.219831758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0078 -1.7259 -3.6052 3.9971

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.2741 -35.2069 -38.6622 3.0051 3.0992 1.1678

JOB |

Energies

Energy Value Units
SCF Done: -286.219829606 Eh
Zero-point correction 0.106986 Eh
Thermal correction to Energy 0.113163 Eh
Thermal correction to Enthalpy 0.114107 Eh
Thermal correction to Gibbs Free Energy 0.077226 Eh
Sum of electronic and zero-point Energies -286.112844 Eh
Sum of electronic and thermal Energies -286.106667 Eh
Sum of electronic and thermal Enthalpies -286.105722 Eh
Sum of electronic and thermal Free Energies -286.142604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3319 -3.9832 -0.0065 3.9970

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.2714 -36.9870 -37.0401 3.9495 0.0046 0.0059

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