GENERAL INFO

Title: 000077749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55603
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: -399.412265024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4437 0.3389 0.0596 4.4570

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8500 -51.0809 -44.7093 -6.6758 0.2262 0.0851

JOB |

Energies

Energy Value Units
SCF Done: -399.412270582 Eh
Zero-point correction 0.113898 Eh
Thermal correction to Energy 0.122280 Eh
Thermal correction to Enthalpy 0.123224 Eh
Thermal correction to Gibbs Free Energy 0.079918 Eh
Sum of electronic and zero-point Energies -399.298372 Eh
Sum of electronic and thermal Energies -399.289991 Eh
Sum of electronic and thermal Enthalpies -399.289047 Eh
Sum of electronic and thermal Free Energies -399.332353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4507 -0.2346 0.0293 4.4569

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1495 -51.3926 -44.7068 -6.7893 -0.0237 0.0629

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