GENERAL INFO

Title: 000000614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 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: -400.628535296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0387 1.4352 0.7938 1.6405

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.2238 -50.2233 -49.8998 -1.1706 0.7670 1.1836

JOB |

Energies

Energy Value Units
SCF Done: -400.628546556 Eh
Zero-point correction 0.140300 Eh
Thermal correction to Energy 0.148230 Eh
Thermal correction to Enthalpy 0.149174 Eh
Thermal correction to Gibbs Free Energy 0.106895 Eh
Sum of electronic and zero-point Energies -400.488247 Eh
Sum of electronic and thermal Energies -400.480317 Eh
Sum of electronic and thermal Enthalpies -400.479372 Eh
Sum of electronic and thermal Free Energies -400.521652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1255 1.4816 -0.6936 1.6407

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.3504 -50.2022 -49.7879 1.1744 1.3879 -1.1874

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