GENERAL INFO

Title: 000089643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57913
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: -400.608872317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5075 -0.4180 -1.3380 1.4908

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7313 -45.5629 -51.5094 1.9156 5.1705 -2.2588

JOB |

Energies

Energy Value Units
SCF Done: -400.608862208 Eh
Zero-point correction 0.138779 Eh
Thermal correction to Energy 0.147169 Eh
Thermal correction to Enthalpy 0.148113 Eh
Thermal correction to Gibbs Free Energy 0.105143 Eh
Sum of electronic and zero-point Energies -400.470084 Eh
Sum of electronic and thermal Energies -400.461693 Eh
Sum of electronic and thermal Enthalpies -400.460749 Eh
Sum of electronic and thermal Free Energies -400.503719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5950 1.3562 0.1704 1.4907

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9759 -52.4476 -45.3164 4.8681 0.9726 -2.0469

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