GENERAL INFO

Title: 000194189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -399.393658174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3993 0.0768 -0.5875 2.4714

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6093 -43.1212 -46.3082 -9.5250 1.2278 -1.1307

JOB |

Energies

Energy Value Units
SCF Done: -399.393631924 Eh
Zero-point correction 0.117620 Eh
Thermal correction to Energy 0.124297 Eh
Thermal correction to Enthalpy 0.125241 Eh
Thermal correction to Gibbs Free Energy 0.086581 Eh
Sum of electronic and zero-point Energies -399.276012 Eh
Sum of electronic and thermal Energies -399.269335 Eh
Sum of electronic and thermal Enthalpies -399.268391 Eh
Sum of electronic and thermal Free Energies -399.307051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3994 0.3438 0.4839 2.4717

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7433 -45.1610 -46.2645 10.5883 0.6600 1.3948

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